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

C70H36N10 — CID 155761362

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

4-[9-[2-[3-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 155761362) has the molecular formula C70H36N10 and a molecular weight of 1017.13 g/mol. Its IUPAC name is 4-[9-[2-[3-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-[3-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 155761362
• Molecular Formula: C70H36N10
• Molecular Weight: 1017.13 g/mol
• Exact Mass: 1016.31
• IUPAC Name: 4-[9-[2-[3-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc(-c5c(C#N)cc(C#N)cc5[N+]#[C-])ccc43)c2)c([N+]#[C-])c1
• InChI: InChI=1S/C70H36N10/c1-74-52-33-51(42-73)69(62(38-52)76-3)49-26-29-66-57(36-49)54-21-10-12-23-63(54)79(66)53-20-14-19-46(34-53)56-35-47(60-39-59(44-15-6-4-7-16-44)77-70(78-60)45-17-8-5-9-18-45)25-28-65(56)80-64-24-13-11-22-55(64)58-37-48(27-30-67(58)80)68-50(41-72)31-43(40-71)32-61(68)75-2/h4-39H
• InChIKey: KCVGPNHTNJJBFH-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 120.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.13
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[9-[2-[3-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 155761362) is 4-[9-[2-[3-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[2-[3-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc(-c5c(C#N)cc(C#N)cc5[N+]#[C-])ccc43)c2)c([N+]#[C-])c1.

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

The InChIKey is KCVGPNHTNJJBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H36N10/c1-74-52-33-51(42-73)69(62(38-52)76-3)49-26-29-66-57(36-49)54-21-10-12-23-63(54)79(66)53-20-14-19-46(34-53)56-35-47(60-39-59(44-15-6-4-7-16-44)77-70(78-60)45-17-8-5-9-18-45)25-28-65(56)80-64-24-13-11-22-55(64)58-37-48(27-30-67(58)80)68-50(41-72)31-43(40-71)32-61(68)75-2/h4-39H.

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

4-[9-[2-[3-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 1017.13 g/mol, XLogP of 17.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[3-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 155761362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).