4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile

C71H29F3N12 — CID 155654233

About 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile

4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile (PubChem CID 155654233) has the molecular formula C71H29F3N12 and a molecular weight of 1107.09 g/mol. Its IUPAC name is 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile
• PubChem CID: 155654233
• Molecular Formula: C71H29F3N12
• Molecular Weight: 1107.09 g/mol
• Exact Mass: 1106.26
• IUPAC Name: 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5[N+]#[C-])cc4n(-c4cc([N+]#[C-])c(-n5c6cc(-c7ccc(C#N)cc7[N+]#[C-])ccc6c6ccc(-c7ccc([N+]#[C-])cc7[N+]#[C-])cc65)cc4-c4cc(C#N)cc(C(F)(F)F)c4)c3c2)c(C#N)c1
• InChI: InChI=1S/C71H29F3N12/c1-79-50-13-21-52(48(28-50)39-78)43-9-17-56-57-18-10-44(53-15-7-40(36-75)25-61(53)81-3)30-66(57)85(65(56)29-43)69-35-64(84-6)70(34-60(69)47-23-42(38-77)24-49(27-47)71(72,73)74)86-67-31-45(54-16-8-41(37-76)26-62(54)82-4)11-19-58(67)59-20-12-46(32-68(59)86)55-22-14-51(80-2)33-63(55)83-5/h7-35H
• InChIKey: XMUQYRYKVVWHDR-UHFFFAOYSA-N
• XLogP: 20.03
• TPSA: 131.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.09
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile (CID 155654233) is 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile.

What is the SMILES notation for 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile?

The canonical SMILES for 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5[N+]#[C-])cc4n(-c4cc([N+]#[C-])c(-n5c6cc(-c7ccc(C#N)cc7[N+]#[C-])ccc6c6ccc(-c7ccc([N+]#[C-])cc7[N+]#[C-])cc65)cc4-c4cc(C#N)cc(C(F)(F)F)c4)c3c2)c(C#N)c1.

What is the InChIKey of 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile?

The InChIKey is XMUQYRYKVVWHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H29F3N12/c1-79-50-13-21-52(48(28-50)39-78)43-9-17-56-57-18-10-44(53-15-7-40(36-75)25-61(53)81-3)30-66(57)85(65(56)29-43)69-35-64(84-6)70(34-60(69)47-23-42(38-77)24-49(27-47)71(72,73)74)86-67-31-45(54-16-8-41(37-76)26-62(54)82-4)11-19-58(67)59-20-12-46(32-68(59)86)55-22-14-51(80-2)33-63(55)83-5/h7-35H.

What are the key properties of 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile?

4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile has a molecular weight of 1107.09 g/mol, XLogP of 20.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]-5-isocyanophenyl]carbazol-2-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 155654233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).