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

C60H35N7 — CID 140779474

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

9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole (PubChem CID 140779474) has the molecular formula C60H35N7 and a molecular weight of 853.99 g/mol. Its IUPAC name is 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole.

Molecular Properties

• Compound Name: 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole
• PubChem CID: 140779474
• Molecular Formula: C60H35N7
• Molecular Weight: 853.99 g/mol
• Exact Mass: 853.30
• IUPAC Name: 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole
• SMILES: [C-]#[N+]c1ccccc1-c1cc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)nc(-c2ccccc2[N+]#[C-])n1
• InChI: InChI=1S/C60H35N7/c1-61-50-21-9-3-19-46(50)53-37-52(63-60(64-53)47-20-4-10-22-51(47)62-2)38-27-29-39(30-28-38)65-58-33-31-40(66-54-23-11-5-15-42(54)43-16-6-12-24-55(43)66)35-48(58)49-36-41(32-34-59(49)65)67-56-25-13-7-17-44(56)45-18-8-14-26-57(45)67/h3-37H
• InChIKey: NELSMRRVXBGUMO-UHFFFAOYSA-N
• XLogP: 15.87
• TPSA: 49.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.99
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole?

The IUPAC name of 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole (CID 140779474) is 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole.

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

The canonical SMILES for 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole is [C-]#[N+]c1ccccc1-c1cc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)nc(-c2ccccc2[N+]#[C-])n1.

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

The InChIKey is NELSMRRVXBGUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N7/c1-61-50-21-9-3-19-46(50)53-37-52(63-60(64-53)47-20-4-10-22-51(47)62-2)38-27-29-39(30-28-38)65-58-33-31-40(66-54-23-11-5-15-42(54)43-16-6-12-24-55(43)66)35-48(58)49-36-41(32-34-59(49)65)67-56-25-13-7-17-44(56)45-18-8-14-26-57(45)67/h3-37H.

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

9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole has a molecular weight of 853.99 g/mol, XLogP of 15.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole is sourced from PubChem (CID 140779474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).