4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile

C74H26F3N15 — CID 153435038

About 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile

4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 153435038) has the molecular formula C74H26F3N15 and a molecular weight of 1182.12 g/mol. Its IUPAC name is 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 153435038
• Molecular Formula: C74H26F3N15
• Molecular Weight: 1182.12 g/mol
• Exact Mass: 1181.24
• IUPAC Name: 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])ccc2n3-c2ccc(C(F)(F)F)cc2-c2cccc([N+]#[C-])c2-n2c3ccc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])cc3c3cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc32)c([N+]#[C-])c1
• InChI: InChI=1S/C74H26F3N15/c1-84-51-25-48(38-82)71(62(32-51)89-6)44-12-17-65-55(28-44)54-27-42(69-46(36-80)21-40(34-78)23-60(69)87-4)11-16-64(54)91(65)66-20-15-50(74(75,76)77)31-58(66)53-9-8-10-59(86-3)73(53)92-67-18-13-43(70-47(37-81)22-41(35-79)24-61(70)88-5)29-56(67)57-30-45(14-19-68(57)92)72-49(39-83)26-52(85-2)33-63(72)90-7/h8-33H
• InChIKey: ZYJOFMWAFURNIB-UHFFFAOYSA-N
• XLogP: 20.32
• TPSA: 183.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1182.12
LogP ≤ 5	20.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The IUPAC name of 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 153435038) is 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])ccc2n3-c2ccc(C(F)(F)F)cc2-c2cccc([N+]#[C-])c2-n2c3ccc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])cc3c3cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc32)c([N+]#[C-])c1.

What is the InChIKey of 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The InChIKey is ZYJOFMWAFURNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H26F3N15/c1-84-51-25-48(38-82)71(62(32-51)89-6)44-12-17-65-55(28-44)54-27-42(69-46(36-80)21-40(34-78)23-60(69)87-4)11-16-64(54)91(65)66-20-15-50(74(75,76)77)31-58(66)53-9-8-10-59(86-3)73(53)92-67-18-13-43(70-47(37-81)22-41(35-79)24-61(70)88-5)29-56(67)57-30-45(14-19-68(57)92)72-49(39-83)26-52(85-2)33-63(72)90-7/h8-33H.

What are the key properties of 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 1182.12 g/mol, XLogP of 20.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 153435038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).