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

C61H35N7 — CID 140779767

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

9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-2-isocyanophenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole (PubChem CID 140779767) has the molecular formula C61H35N7 and a molecular weight of 866.00 g/mol. Its IUPAC name is 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-2-isocyanophenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-2-isocyanophenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole
• PubChem CID: 140779767
• Molecular Formula: C61H35N7
• Molecular Weight: 866.00 g/mol
• Exact Mass: 865.30
• IUPAC Name: 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-2-isocyanophenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole
• SMILES: [C-]#[N+]c1cc(-c2cc(-c3ccccc3[N+]#[C-])nc(-c3ccccc3[N+]#[C-])n2)ccc1-c1ccc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1
• InChI: InChI=1S/C61H35N7/c1-62-52-19-9-4-17-49(52)56-38-54(65-61(66-56)50-18-5-10-20-53(50)63-2)42-30-34-45(55(36-42)64-3)41-26-24-39(25-27-41)40-28-31-43(32-29-40)67-59-23-13-8-16-48(59)51-37-44(33-35-60(51)67)68-57-21-11-6-14-46(57)47-15-7-12-22-58(47)68/h4-38H
• InChIKey: KRPNVFZNZHPOQD-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 48.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.00
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-2-isocyanophenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole (CID 140779767) is 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-2-isocyanophenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole.

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

The canonical SMILES for 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-2-isocyanophenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole is [C-]#[N+]c1cc(-c2cc(-c3ccccc3[N+]#[C-])nc(-c3ccccc3[N+]#[C-])n2)ccc1-c1ccc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1.

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

The InChIKey is KRPNVFZNZHPOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35N7/c1-62-52-19-9-4-17-49(52)56-38-54(65-61(66-56)50-18-5-10-20-53(50)63-2)42-30-34-45(55(36-42)64-3)41-26-24-39(25-27-41)40-28-31-43(32-29-40)67-59-23-13-8-16-48(59)51-37-44(33-35-60(51)67)68-57-21-11-6-14-46(57)47-15-7-12-22-58(47)68/h4-38H.

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

9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-2-isocyanophenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole has a molecular weight of 866.00 g/mol, XLogP of 16.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-2-isocyanophenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole is sourced from PubChem (CID 140779767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).