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

C70H36N10 — CID 155761360

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

4-[9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile (PubChem CID 155761360) has the molecular formula C70H36N10 and a molecular weight of 1017.13 g/mol. Its IUPAC name is 4-[9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile
• PubChem CID: 155761360
• Molecular Formula: C70H36N10
• Molecular Weight: 1017.13 g/mol
• Exact Mass: 1016.31
• IUPAC Name: 4-[9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3cc(-c4c([N+]#[C-])cc(C#N)cc4[N+]#[C-])ccc32)c([N+]#[C-])c1
• InChI: InChI=1S/C70H36N10/c1-73-50-35-49(42-72)68(61(39-50)76-4)47-28-31-66-55(36-47)53-23-13-16-26-64(53)80(66)67-38-46(58-40-57(44-17-7-5-8-18-44)77-70(78-58)45-19-9-6-10-20-45)27-30-54(67)51-21-11-14-24-62(51)79-63-25-15-12-22-52(63)56-37-48(29-32-65(56)79)69-59(74-2)33-43(41-71)34-60(69)75-3/h5-40H
• InChIKey: IUONSXYYNJRORL-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 100.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.13
LogP ≤ 5	18.62
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-[9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile?

The IUPAC name of 4-[9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile (CID 155761360) is 4-[9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile.

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

The canonical SMILES for 4-[9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3cc(-c4c([N+]#[C-])cc(C#N)cc4[N+]#[C-])ccc32)c([N+]#[C-])c1.

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

The InChIKey is IUONSXYYNJRORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H36N10/c1-73-50-35-49(42-72)68(61(39-50)76-4)47-28-31-66-55(36-47)53-23-13-16-26-64(53)80(66)67-38-46(58-40-57(44-17-7-5-8-18-44)77-70(78-58)45-19-9-6-10-20-45)27-30-54(67)51-21-11-14-24-62(51)79-63-25-15-12-22-52(63)56-37-48(29-32-65(56)79)69-59(74-2)33-43(41-71)34-60(69)75-3/h5-40H.

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

4-[9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile has a molecular weight of 1017.13 g/mol, XLogP of 18.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile is sourced from PubChem (CID 155761360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).