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

C81H32N16 — CID 157208159

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

4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4-cyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 157208159) has the molecular formula C81H32N16 and a molecular weight of 1229.26 g/mol. Its IUPAC name is 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4-cyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4-cyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 157208159
• Molecular Formula: C81H32N16
• Molecular Weight: 1229.26 g/mol
• Exact Mass: 1228.30
• IUPAC Name: 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4-cyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2cc(-c3ccc(C#N)cc3C)ccc2-c2cc([N+]#[C-])ccc2-n2c3ccc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])cc3c3cc(-c4c([N+]#[C-])cc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1
• InChI: InChI=1S/C81H32N16/c1-45-23-46(38-82)9-16-61(45)49-10-17-62(77(35-49)97-74-18-11-50(78-55(42-86)28-59(90-3)29-56(78)43-87)31-63(74)65-33-52(13-20-75(65)97)80-57(44-88)30-60(91-4)37-71(80)95-8)67-36-58(89-2)15-22-76(67)96-72-19-12-51(79-54(41-85)24-47(39-83)25-68(79)92-5)32-64(72)66-34-53(14-21-73(66)96)81-69(93-6)26-48(40-84)27-70(81)94-7/h9-37H,1H3
• InChIKey: JWLZEUVPCYUZRM-UHFFFAOYSA-N
• XLogP: 21.15
• TPSA: 206.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.26
LogP ≤ 5	21.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4-cyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 157208159) is 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4-cyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4-cyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2cc(-c3ccc(C#N)cc3C)ccc2-c2cc([N+]#[C-])ccc2-n2c3ccc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])cc3c3cc(-c4c([N+]#[C-])cc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1.

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

The InChIKey is JWLZEUVPCYUZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H32N16/c1-45-23-46(38-82)9-16-61(45)49-10-17-62(77(35-49)97-74-18-11-50(78-55(42-86)28-59(90-3)29-56(78)43-87)31-63(74)65-33-52(13-20-75(65)97)80-57(44-88)30-60(91-4)37-71(80)95-8)67-36-58(89-2)15-22-76(67)96-72-19-12-51(79-54(41-85)24-47(39-83)25-68(79)92-5)32-64(72)66-34-53(14-21-73(66)96)81-69(93-6)26-48(40-84)27-70(81)94-7/h9-37H,1H3.

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

4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4-cyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 1229.26 g/mol, XLogP of 21.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4-cyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 157208159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).