4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile

C73H40F3N7 — CID 159056989

IUPAC4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1ccc(-c2c(C)cccc2C(F)(F)F)c(-c2cc(C#N)ccc2-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)c1
InChIInChI=1S/C73H40F3N7/c1-44-12-11-20-65(73(74,75)76)72(44)58-28-27-53(82-67-30-23-46(54-16-6-3-13-50(54)41-78)35-61(67)62-38-49(26-31-68(62)82)57-19-9-10-21-66(57)81-2)39-59(58)60-34-45(40-77)22-29-69(60)83-70-32-24-47(55-17-7-4-14-51(55)42-79)36-63(70)64-37-48(25-33-71(64)83)56-18-8-5-15-52(56)43-80/h3-39H,1H3
InChIKeyXASRPBIRCZRAMS-UHFFFAOYSA-N
MW1072.17 g/mol
LogP19.25
Rot. Bonds8

About 4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile

4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 159056989) has the molecular formula C73H40F3N7 and a molecular weight of 1072.17 g/mol. Its IUPAC name is 4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID159056989
Molecular FormulaC73H40F3N7
Molecular Weight1072.17 g/mol
Exact Mass1071.33
IUPAC Name4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1ccc(-c2c(C)cccc2C(F)(F)F)c(-c2cc(C#N)ccc2-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)c1
InChIInChI=1S/C73H40F3N7/c1-44-12-11-20-65(73(74,75)76)72(44)58-28-27-53(82-67-30-23-46(54-16-6-3-13-50(54)41-78)35-61(67)62-38-49(26-31-68(62)82)57-19-9-10-21-66(57)81-2)39-59(58)60-34-45(40-77)22-29-69(60)83-70-32-24-47(55-17-7-4-14-51(55)42-79)36-63(70)64-37-48(25-33-71(64)83)56-18-8-5-15-52(56)43-80/h3-39H,1H3
InChIKeyXASRPBIRCZRAMS-UHFFFAOYSA-N
XLogP19.25
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.17
LogP ≤ 519.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138500039
4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159091556
4-[9-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499639
3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 159108679
2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 157125890
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
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161215511
2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 157257853
2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 157141802
3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499448
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
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile;9-[2-[4-cyano-2-(3-cyano-6-isocyanocarbazol-9-yl)phenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[5-cyano-2-[2-(3-isocyanocarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 162068122

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 159056989) is 4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1ccc(-c2c(C)cccc2C(F)(F)F)c(-c2cc(C#N)ccc2-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)c1.
What is the InChIKey of 4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The InChIKey is XASRPBIRCZRAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H40F3N7/c1-44-12-11-20-65(73(74,75)76)72(44)58-28-27-53(82-67-30-23-46(54-16-6-3-13-50(54)41-78)35-61(67)62-38-49(26-31-68(62)82)57-19-9-10-21-66(57)81-2)39-59(58)60-34-45(40-77)22-29-69(60)83-70-32-24-47(55-17-7-4-14-51(55)42-79)36-63(70)64-37-48(25-33-71(64)83)56-18-8-5-15-52(56)43-80/h3-39H,1H3.
What are the key properties of 4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile?
4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 1072.17 g/mol, XLogP of 19.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 159056989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).