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2-(4-{3,6,8-tris[4-(cyanomethyl)phenyl]pyren-1-yl}phenyl)acetonitrile

2-(4-{3,6,8-tris[4-(cyanomethyl)phenyl]pyren-1-yl}phenyl)acetonitrile

CAS: 2757083-07-9

Formula: C48H30N4

SMILES: N#CCC1=CC=C(C=C1)C1=CC(C2=CC=C(CC#N)C=C2)=C2C=CC3=C4C(C=CC1=C24)=C(C=C3C1=CC=C(CC#N)C=C1)C1=CC=C(CC#N)C=C1

IUPAC: 2-(4-{3,6,8-tris[4-(cyanomethyl)phenyl]pyren-1-yl}phenyl)acetonitrile

InChI: InChI=1S/C48H30N4/c49-25-21-31-1-9-35(10-2-31)43-29-44(36-11-3-32(4-12-36)22-26-50)40-19-20-42-46(38-15-7-34(8-16-38)24-28-52)30-45(37-13-5-33(6-14-37)23-27-51)41-18-17-39(43)47(40)48(41)42/h1-20,29-30H,21-24H2

Composition: C (86.98%), H (4.56%), N (8.45%)

Molar Mass: 662.796

Atom Count: 82

Heavy Atom Count: 52

Properties
Properties
Common Names N/A
Aromatic Ring Count 8
Asymmetric Atom Count 0
Exact Mass 662.247046982
Formal Charge 0
FSP3 0.08
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey WGPFIQPUISHGFZ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 208.41
Topological Polar Surface Area 95.16
Polarizability 88.12
Ring Count 8
Rotatable Bond Count 8

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