2,7,12,17-tetrakis(4-ethylphenyl)-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-ethylphenyl)-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: 146943-75-1

Formula: C52H46N4

SMILES: CCC1=CC=C(C=C1)C1=C2C=CC(=N2)C(=C2NC(C=C2)=C(C2=NC(C=C2)=C(C2=CC=C1N2)C1=CC=C(CC)C=C1)C1=CC=C(CC)C=C1)C1=CC=C(CC)C=C1

IUPAC: 2,7,12,17-tetrakis(4-ethylphenyl)-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/C52H46N4/c1-5-33-9-17-37(18-10-33)49-41-25-27-43(53-41)50(38-19-11-34(6-2)12-20-38)45-29-31-47(55-45)52(40-23-15-36(8-4)16-24-40)48-32-30-46(56-48)51(44-28-26-42(49)54-44)39-21-13-35(7-3)14-22-39/h9-32,53,56H,5-8H2,1-4H3/b49-41-,49-42-,50-43-,50-

Composition: C (85.91%), H (6.38%), N (7.71%)

Molar Mass: 726.968

Atom Count: 102

Heavy Atom Count: 56

Properties

Properties

Common Names	N/A
Aromatic Ring Count	9
Asymmetric Atom Count	0
Exact Mass	726.372247497
Formal Charge	0
FSP3	0.15
Hetero Ring Count	5
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	2
InChIKey	AJYDLWIDABRYKT-RCOMQYLTSA-N
Lipinski's Rule of Five
Molar Refractivity	231.57
Topological Polar Surface Area	57.36
Polarizability	100.18
Ring Count	9
Rotatable Bond Count	8

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