2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile

C74H41N9 — CID 140779345

About 2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile

2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile (PubChem CID 140779345) has the molecular formula C74H41N9 and a molecular weight of 1056.20 g/mol. Its IUPAC name is 2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile
• PubChem CID: 140779345
• Molecular Formula: C74H41N9
• Molecular Weight: 1056.20 g/mol
• Exact Mass: 1055.35
• IUPAC Name: 2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccc(-c3cc(-c4ccccc4[N+]#[C-])nc(-c4ccccc4[N+]#[C-])n3)cc2)c(C#N)cc1-c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
• InChI: InChI=1S/C74H41N9/c1-76-63-22-10-4-20-57(63)67-44-65(79-74(80-67)58-21-5-11-23-64(58)77-2)48-30-28-46(29-31-48)59-43-66(78-3)60(40-49(59)45-75)47-32-34-50(35-33-47)81-72-38-36-51(82-68-24-12-6-16-53(68)54-17-7-13-25-69(54)82)41-61(72)62-42-52(37-39-73(62)81)83-70-26-14-8-18-55(70)56-19-9-15-27-71(56)83/h4-44H
• InChIKey: GJPDGCPJZGDAOO-UHFFFAOYSA-N
• XLogP: 19.63
• TPSA: 77.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.20
LogP ≤ 5	19.63
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 2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile?

The IUPAC name of 2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile (CID 140779345) is 2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile.

What is the SMILES notation for 2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile?

The canonical SMILES for 2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-c2ccc(-c3cc(-c4ccccc4[N+]#[C-])nc(-c4ccccc4[N+]#[C-])n3)cc2)c(C#N)cc1-c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.

What is the InChIKey of 2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile?

The InChIKey is GJPDGCPJZGDAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H41N9/c1-76-63-22-10-4-20-57(63)67-44-65(79-74(80-67)58-21-5-11-23-64(58)77-2)48-30-28-46(29-31-48)59-43-66(78-3)60(40-49(59)45-75)47-32-34-50(35-33-47)81-72-38-36-51(82-68-24-12-6-16-53(68)54-17-7-13-25-69(54)82)41-61(72)62-42-52(37-39-73(62)81)83-70-26-14-8-18-55(70)56-19-9-15-27-71(56)83/h4-44H.

What are the key properties of 2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile?

2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile has a molecular weight of 1056.20 g/mol, XLogP of 19.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile is sourced from PubChem (CID 140779345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).