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

C73H40N8 — CID 161077006

IUPAC4-[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
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3ccc(C#N)cc3C)cc2-c2c([N+]#[C-])cccc2-n2c3ccc(-c4ccc(C#N)cc4)cc3c3cc(-c4ccc([N+]#[C-])cc4)ccc32)cc1
InChIInChI=1S/C73H40N8/c1-45-36-48(44-76)12-30-60(45)57-25-35-71(80-67-31-21-53(49-13-8-46(42-74)9-14-49)37-61(67)62-39-55(22-32-68(62)80)51-17-26-58(77-2)27-18-51)65(41-57)73-66(79-4)6-5-7-72(73)81-69-33-23-54(50-15-10-47(43-75)11-16-50)38-63(69)64-40-56(24-34-70(64)81)52-19-28-59(78-3)29-20-52/h5-41H,1H3
InChIKeyCABGHCUPGIQHJS-UHFFFAOYSA-N
MW1029.18 g/mol
LogP19.46
Rot. Bonds8

About 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

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 (PubChem CID 161077006) has the molecular formula C73H40N8 and a molecular weight of 1029.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID161077006
Molecular FormulaC73H40N8
Molecular Weight1029.18 g/mol
Exact Mass1028.34
IUPAC Name4-[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
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3ccc(C#N)cc3C)cc2-c2c([N+]#[C-])cccc2-n2c3ccc(-c4ccc(C#N)cc4)cc3c3cc(-c4ccc([N+]#[C-])cc4)ccc32)cc1
InChIInChI=1S/C73H40N8/c1-45-36-48(44-76)12-30-60(45)57-25-35-71(80-67-31-21-53(49-13-8-46(42-74)9-14-49)37-61(67)62-39-55(22-32-68(62)80)51-17-26-58(77-2)27-18-51)65(41-57)73-66(79-4)6-5-7-72(73)81-69-33-23-54(50-15-10-47(43-75)11-16-50)38-63(69)64-40-56(24-34-70(64)81)52-19-28-59(78-3)29-20-52/h5-41H,1H3
InChIKeyCABGHCUPGIQHJS-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'}

Analyze 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 with MolForge

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Related Compounds

4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 158238706
4-[4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 161184541
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
9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(3,5-dimethylphenyl)carbazole;9-[2-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole;4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile;4-[9-[3-isocyano-2-[2-[3-(4-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 161018291
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-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
CID 161491172
4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 159884124
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
4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
CID 159537688
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
4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 163731985
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3ccc(C#N)cc3C)cc2-c2c([N+]#[C-])cccc2-n2c3ccc(-c4ccc(C#N)cc4)cc3c3cc(-c4ccc([N+]#[C-])cc4)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is CABGHCUPGIQHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H40N8/c1-45-36-48(44-76)12-30-60(45)57-25-35-71(80-67-31-21-53(49-13-8-46(42-74)9-14-49)37-61(67)62-39-55(22-32-68(62)80)51-17-26-58(77-2)27-18-51)65(41-57)73-66(79-4)6-5-7-72(73)81-69-33-23-54(50-15-10-47(43-75)11-16-50)38-63(69)64-40-56(24-34-70(64)81)52-19-28-59(78-3)29-20-52/h5-41H,1H3.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 161077006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).