4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile

C67H45F3N4 — CID 155654234

IUPAC4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(-c2cc(-n3c4ccc(-c5ccc(C)cc5)cc4c4cc(-c5ccc(C)cc5)ccc43)c(-n3c4ccc(-c5ccc(C)cc5)cc4c4cc(-c5ccc(C)cc5)ccc43)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C67H45F3N4/c1-40-6-14-44(15-7-40)48-22-26-61-57(32-48)58-33-49(45-16-8-41(2)9-17-45)23-27-62(58)73(61)65-36-53(39-71)56(52-30-54(67(68,69)70)37-55(31-52)72-5)38-66(65)74-63-28-24-50(46-18-10-42(3)11-19-46)34-59(63)60-35-51(25-29-64(60)74)47-20-12-43(4)13-21-47/h6-38H,1-4H3
InChIKeyXVUXKAJLFSYYBP-UHFFFAOYSA-N
MW963.12 g/mol
LogP18.89
Rot. Bonds7

About 4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile

4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155654234) has the molecular formula C67H45F3N4 and a molecular weight of 963.12 g/mol. Its IUPAC name is 4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155654234
Molecular FormulaC67H45F3N4
Molecular Weight963.12 g/mol
Exact Mass962.36
IUPAC Name4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(-c2cc(-n3c4ccc(-c5ccc(C)cc5)cc4c4cc(-c5ccc(C)cc5)ccc43)c(-n3c4ccc(-c5ccc(C)cc5)cc4c4cc(-c5ccc(C)cc5)ccc43)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C67H45F3N4/c1-40-6-14-44(15-7-40)48-22-26-61-57(32-48)58-33-49(45-16-8-41(2)9-17-45)23-27-62(58)73(61)65-36-53(39-71)56(52-30-54(67(68,69)70)37-55(31-52)72-5)38-66(65)74-63-28-24-50(46-18-10-42(3)11-19-46)34-59(63)60-35-51(25-29-64(60)74)47-20-12-43(4)13-21-47/h6-38H,1-4H3
InChIKeyXVUXKAJLFSYYBP-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

4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134300498
2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole
CID 159967050
9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155654198
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 134287516
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134292968
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140846740
4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134287669
4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155654254
9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 158394056
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287528
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 139562714
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155218065

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 155654234) is 4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1cc(-c2cc(-n3c4ccc(-c5ccc(C)cc5)cc4c4cc(-c5ccc(C)cc5)ccc43)c(-n3c4ccc(-c5ccc(C)cc5)cc4c4cc(-c5ccc(C)cc5)ccc43)cc2C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is XVUXKAJLFSYYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45F3N4/c1-40-6-14-44(15-7-40)48-22-26-61-57(32-48)58-33-49(45-16-8-41(2)9-17-45)23-27-62(58)73(61)65-36-53(39-71)56(52-30-54(67(68,69)70)37-55(31-52)72-5)38-66(65)74-63-28-24-50(46-18-10-42(3)11-19-46)34-59(63)60-35-51(25-29-64(60)74)47-20-12-43(4)13-21-47/h6-38H,1-4H3.
What are the key properties of 4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(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 4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155654234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).