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

C67H33F6N7 — CID 140846740

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

4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 140846740) has the molecular formula C67H33F6N7 and a molecular weight of 1050.04 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 140846740
• Molecular Formula: C67H33F6N7
• Molecular Weight: 1050.04 g/mol
• Exact Mass: 1049.27
• IUPAC Name: 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-n3c4ccc(-c5cccc(C#N)c5)cc4c4cc(-c5cccc([N+]#[C-])c5)ccc43)cc2C#N)c1
• InChI: InChI=1S/C67H33F6N7/c1-77-53-13-5-11-43(27-53)47-17-20-61-57(31-47)56-29-45(41-9-3-7-39(23-41)36-74)15-19-60(56)79(61)64-35-55(49-25-51(66(68,69)70)34-52(26-49)67(71,72)73)65(33-50(64)38-76)80-62-21-16-46(42-10-4-8-40(24-42)37-75)30-58(62)59-32-48(18-22-63(59)80)44-12-6-14-54(28-44)78-2/h3-35H
• InChIKey: SUQSHKGYYZIIDX-UHFFFAOYSA-N
• XLogP: 18.97
• TPSA: 89.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.04
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (CID 140846740) is 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-n3c4ccc(-c5cccc(C#N)c5)cc4c4cc(-c5cccc([N+]#[C-])c5)ccc43)cc2C#N)c1.

What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The InChIKey is SUQSHKGYYZIIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H33F6N7/c1-77-53-13-5-11-43(27-53)47-17-20-61-57(31-47)56-29-45(41-9-3-7-39(23-41)36-74)15-19-60(56)79(61)64-35-55(49-25-51(66(68,69)70)34-52(26-49)67(71,72)73)65(33-50(64)38-76)80-62-21-16-46(42-10-4-8-40(24-42)37-75)30-58(62)59-32-48(18-22-63(59)80)44-12-6-14-54(28-44)78-2/h3-35H.

What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 1050.04 g/mol, XLogP of 18.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 140846740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).