4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile

C73H40N8 — CID 158163428

IUPAC4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4[N+]#[C-])ccc32)c(-c2ccc(-c3ccc(C#N)cc3C)cc2-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4[N+]#[C-])ccc32)c1
InChIInChI=1S/C73H40N8/c1-45-35-46(42-74)21-28-55(45)51-22-29-60(73(40-51)81-70-31-24-48(57-16-8-6-14-53(57)44-76)37-62(70)64-39-50(26-33-71(64)81)59-18-10-12-20-67(59)79-4)65-41-54(77-2)27-34-72(65)80-68-30-23-47(56-15-7-5-13-52(56)43-75)36-61(68)63-38-49(25-32-69(63)80)58-17-9-11-19-66(58)78-3/h5-41H,1H3
InChIKeyFDAIVELVWWIFNR-UHFFFAOYSA-N
MW1029.18 g/mol
LogP19.46
Rot. Bonds8

About 4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile

4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile (PubChem CID 158163428) has the molecular formula C73H40N8 and a molecular weight of 1029.18 g/mol. Its IUPAC name is 4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile
PubChem CID158163428
Molecular FormulaC73H40N8
Molecular Weight1029.18 g/mol
Exact Mass1028.34
IUPAC Name4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4[N+]#[C-])ccc32)c(-c2ccc(-c3ccc(C#N)cc3C)cc2-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4[N+]#[C-])ccc32)c1
InChIInChI=1S/C73H40N8/c1-45-35-46(42-74)21-28-55(45)51-22-29-60(73(40-51)81-70-31-24-48(57-16-8-6-14-53(57)44-76)37-62(70)64-39-50(26-33-71(64)81)59-18-10-12-20-67(59)79-4)65-41-54(77-2)27-34-72(65)80-68-30-23-47(56-15-7-5-13-52(56)43-75)36-61(68)63-38-49(25-32-69(63)80)58-17-9-11-19-66(58)78-3/h5-41H,1H3
InChIKeyFDAIVELVWWIFNR-UHFFFAOYSA-N
XLogP19.46
TPSA94.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.18
LogP ≤ 519.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
CID 161491172
4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4-cyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 157208159
4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 161184539
3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]benzonitrile
CID 153455519
4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile
CID 161094187
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 159509420
4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 161236433
4-[4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3-[2-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 161077006
4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
CID 162073554
2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile
CID 155646915
2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
CID 155761229
2-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile
CID 159432219

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile?
The IUPAC name of 4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile (CID 158163428) is 4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile is [C-]#[N+]c1ccc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4[N+]#[C-])ccc32)c(-c2ccc(-c3ccc(C#N)cc3C)cc2-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4[N+]#[C-])ccc32)c1.
What is the InChIKey of 4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile?
The InChIKey is FDAIVELVWWIFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H40N8/c1-45-35-46(42-74)21-28-55(45)51-22-29-60(73(40-51)81-70-31-24-48(57-16-8-6-14-53(57)44-76)37-62(70)64-39-50(26-33-71(64)81)59-18-10-12-20-67(59)79-4)65-41-54(77-2)27-34-72(65)80-68-30-23-47(56-15-7-5-13-52(56)43-75)36-61(68)63-38-49(25-32-69(63)80)58-17-9-11-19-66(58)78-3/h5-41H,1H3.
What are the key properties of 4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile?
4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile has a molecular weight of 1029.18 g/mol, XLogP of 19.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 158163428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).