2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile

C50H30N4 — CID 155377559

IUPAC2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2C#N)c1
InChIInChI=1S/C50H30N4/c51-31-33-12-11-17-38(26-33)42-30-50(54-46-21-10-8-19-41(46)44-28-37(23-25-48(44)54)35-15-5-2-6-16-35)49(29-39(42)32-52)53-45-20-9-7-18-40(45)43-27-36(22-24-47(43)53)34-13-3-1-4-14-34/h1-30H
InChIKeyFTSNXWBLVUIYQT-UHFFFAOYSA-N
MW686.82 g/mol
LogP12.63
Rot. Bonds5

About 2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile

2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile (PubChem CID 155377559) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
PubChem CID155377559
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2C#N)c1
InChIInChI=1S/C50H30N4/c51-31-33-12-11-17-38(26-33)42-30-50(54-46-21-10-8-19-41(46)44-28-37(23-25-48(44)54)35-15-5-2-6-16-35)49(29-39(42)32-52)53-45-20-9-7-18-40(45)43-27-36(22-24-47(43)53)34-13-3-1-4-14-34/h1-30H
InChIKeyFTSNXWBLVUIYQT-UHFFFAOYSA-N
XLogP12.63
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile
CID 155377784
2-(3-cyanophenyl)-4,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 155377782
5-[2-[9-[5-cyano-4-(3-cyanophenyl)-2-(2-phenylcarbazol-9-yl)phenyl]-2-phenylcarbazol-3-yl]-3-phenylcarbazol-9-yl]-2-(3-cyanophenyl)-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 146237934
4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 155377735
9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 155377727
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 139562714
3-[4-[4-[2-(3-cyanophenyl)phenyl]-6-[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 170133983
2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155217531
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile
CID 146238034
5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 170444642
5-carbazol-9-yl-2-(3-cyanophenyl)-4-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 155646850
3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035606

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile (CID 155377559) is 2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile is N#Cc1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2C#N)c1.
What is the InChIKey of 2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is FTSNXWBLVUIYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c51-31-33-12-11-17-38(26-33)42-30-50(54-46-21-10-8-19-41(46)44-28-37(23-25-48(44)54)35-15-5-2-6-16-35)49(29-39(42)32-52)53-45-20-9-7-18-40(45)43-27-36(22-24-47(43)53)34-13-3-1-4-14-34/h1-30H.
What are the key properties of 2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 686.82 g/mol, XLogP of 12.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 155377559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).