3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile

C70H54N4 — CID 146237910

IUPAC3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5cc(C)cc(C)c5)cc4c4cc(-c5cc(C)cc(C)c5)ccc43)c2-c2cccc(C#N)c2)c1
InChIInChI=1S/C70H54N4/c1-41-20-42(2)25-56(24-41)51-12-16-64-60(35-51)61-36-52(57-26-43(3)21-44(4)27-57)13-17-65(61)73(64)68-33-50(40-72)34-69(70(68)55-11-9-10-49(32-55)39-71)74-66-18-14-53(58-28-45(5)22-46(6)29-58)37-62(66)63-38-54(15-19-67(63)74)59-30-47(7)23-48(8)31-59/h9-38H,1-8H3
InChIKeyABBWEHQKTWBPJL-UHFFFAOYSA-N
MW951.23 g/mol
LogP18.43
Rot. Bonds7

About 3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile

3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile (PubChem CID 146237910) has the molecular formula C70H54N4 and a molecular weight of 951.23 g/mol. Its IUPAC name is 3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
PubChem CID146237910
Molecular FormulaC70H54N4
Molecular Weight951.23 g/mol
Exact Mass950.43
IUPAC Name3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5cc(C)cc(C)c5)cc4c4cc(-c5cc(C)cc(C)c5)ccc43)c2-c2cccc(C#N)c2)c1
InChIInChI=1S/C70H54N4/c1-41-20-42(2)25-56(24-41)51-12-16-64-60(35-51)61-36-52(57-26-43(3)21-44(4)27-57)13-17-65(61)73(64)68-33-50(40-72)34-69(70(68)55-11-9-10-49(32-55)39-71)74-66-18-14-53(58-28-45(5)22-46(6)29-58)37-62(66)63-38-54(15-19-67(63)74)59-30-47(7)23-48(8)31-59/h9-38H,1-8H3
InChIKeyABBWEHQKTWBPJL-UHFFFAOYSA-N
XLogP18.43
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.23
LogP ≤ 518.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142465868
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(6-methyl-2-pyridinyl)benzonitrile
CID 155216625
4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 142465963
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377908
4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 160512308
4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 155377735
3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 161042465
4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 159631677
3-[2,6-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238220
3,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 161207738

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile?
The IUPAC name of 3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile (CID 146237910) is 3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile.
What is the SMILES notation for 3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile?
The canonical SMILES for 3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile is Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5cc(C)cc(C)c5)cc4c4cc(-c5cc(C)cc(C)c5)ccc43)c2-c2cccc(C#N)c2)c1.
What is the InChIKey of 3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile?
The InChIKey is ABBWEHQKTWBPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54N4/c1-41-20-42(2)25-56(24-41)51-12-16-64-60(35-51)61-36-52(57-26-43(3)21-44(4)27-57)13-17-65(61)73(64)68-33-50(40-72)34-69(70(68)55-11-9-10-49(32-55)39-71)74-66-18-14-53(58-28-45(5)22-46(6)29-58)37-62(66)63-38-54(15-19-67(63)74)59-30-47(7)23-48(8)31-59/h9-38H,1-8H3.
What are the key properties of 3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile?
3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile has a molecular weight of 951.23 g/mol, XLogP of 18.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile is sourced from PubChem (CID 146237910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).