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2,7,12,17-tetrakis(4-chlorophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,?.1?,¹¹.1¹³,¹?]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

2,7,12,17-tetrakis(4-chlorophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,?.1?,¹¹.1¹³,¹?]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

CAS: 22112-77-2

Formula: C44H26Cl4N4

SMILES: ClC1=CC=C(C=C1)C1=C2C=CC(=N2)C(=C2NC(C=C2)=C(C2=NC(C=C2)=C(C2=CC=C1N2)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

IUPAC: 2,7,12,17-tetrakis(4-chlorophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,?.1?,¹¹.1¹³,¹?]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

InChI: InChI=1S/C44H26Cl4N4/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27/h1-24,49,52H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-

Composition: C (70.23%), H (3.48%), Cl (18.84%), N (7.45%)

Molar Mass: 752.52

Atom Count: 78

Heavy Atom Count: 52

Properties
Properties
Common Names N/A
Aromatic Ring Count 9
Asymmetric Atom Count 0
Exact Mass 750.0911577
Formal Charge 0
FSP3 0
Hetero Ring Count 5
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 2
InChIKey KLMHOLCGHWVPMP-LWQDQPMZSA-N
Lipinski's Rule of Five
Molar Refractivity 212.22
Topological Polar Surface Area 57.36
Polarizability 92.53
Ring Count 9
Rotatable Bond Count 4

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