3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile

C67H45F3N4 — CID 153302790

IUPAC3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1c(-n2c3cc(-c4ccccc4C)ccc3c3ccc(-c4ccccc4C)cc32)cc(C#N)cc1-n1c2cc(-c3ccccc3C)ccc2c2ccc(-c3ccccc3C)cc21
InChIInChI=1S/C67H45F3N4/c1-40-14-6-10-18-50(40)45-22-27-54-55-28-23-46(51-19-11-7-15-41(51)2)35-61(55)73(60(54)34-45)64-32-44(39-71)33-65(66(64)58-31-26-49(67(68,69)70)38-59(58)72-5)74-62-36-47(52-20-12-8-16-42(52)3)24-29-56(62)57-30-25-48(37-63(57)74)53-21-13-9-17-43(53)4/h6-38H,1-4H3
InChIKeyXANGNGGDCYXJBM-UHFFFAOYSA-N
MW963.12 g/mol
LogP18.89
Rot. Bonds7

About 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile

3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 153302790) has the molecular formula C67H45F3N4 and a molecular weight of 963.12 g/mol. Its IUPAC name is 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID153302790
Molecular FormulaC67H45F3N4
Molecular Weight963.12 g/mol
Exact Mass962.36
IUPAC Name3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1c(-n2c3cc(-c4ccccc4C)ccc3c3ccc(-c4ccccc4C)cc32)cc(C#N)cc1-n1c2cc(-c3ccccc3C)ccc2c2ccc(-c3ccccc3C)cc21
InChIInChI=1S/C67H45F3N4/c1-40-14-6-10-18-50(40)45-22-27-54-55-28-23-46(51-19-11-7-15-41(51)2)35-61(55)73(60(54)34-45)64-32-44(39-71)33-65(66(64)58-31-26-49(67(68,69)70)38-59(58)72-5)74-62-36-47(52-20-12-8-16-42(52)3)24-29-56(62)57-30-25-48(37-63(57)74)53-21-13-9-17-43(53)4/h6-38H,1-4H3
InChIKeyXANGNGGDCYXJBM-UHFFFAOYSA-N
XLogP18.89
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.12
LogP ≤ 518.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302792
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302743
4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 153302919
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 162609084
4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-methylcarbazol-9-yl)benzonitrile
CID 153303052
3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 138567372
3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386806
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile
CID 153302746
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 146519834
3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile
CID 159354839
4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile;3-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyano-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile;3-[2-isocyano-4,5-bis[2-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile;3-[2-isocyano-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 159024972
3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
CID 159127547

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile (CID 153302790) is 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1cc(C(F)(F)F)ccc1-c1c(-n2c3cc(-c4ccccc4C)ccc3c3ccc(-c4ccccc4C)cc32)cc(C#N)cc1-n1c2cc(-c3ccccc3C)ccc2c2ccc(-c3ccccc3C)cc21.
What is the InChIKey of 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is XANGNGGDCYXJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45F3N4/c1-40-14-6-10-18-50(40)45-22-27-54-55-28-23-46(51-19-11-7-15-41(51)2)35-61(55)73(60(54)34-45)64-32-44(39-71)33-65(66(64)58-31-26-49(67(68,69)70)38-59(58)72-5)74-62-36-47(52-20-12-8-16-42(52)3)24-29-56(62)57-30-25-48(37-63(57)74)53-21-13-9-17-43(53)4/h6-38H,1-4H3.
What are the key properties of 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 963.12 g/mol, XLogP of 18.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 153302790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).