3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole

C72H43N7 — CID 140779340

About 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole

3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole (PubChem CID 140779340) has the molecular formula C72H43N7 and a molecular weight of 1006.18 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole
• PubChem CID: 140779340
• Molecular Formula: C72H43N7
• Molecular Weight: 1006.18 g/mol
• Exact Mass: 1005.36
• IUPAC Name: 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole
• SMILES: [C-]#[N+]c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc([N+]#[C-])c1-c1ccc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1
• InChI: InChI=1S/C72H43N7/c1-73-63-41-51(62-45-61(48-17-5-3-6-18-48)75-72(76-62)50-19-7-4-8-20-50)42-64(74-2)71(63)49-31-29-46(30-32-49)47-33-35-52(36-34-47)77-69-39-37-53(78-65-25-13-9-21-55(65)56-22-10-14-26-66(56)78)43-59(69)60-44-54(38-40-70(60)77)79-67-27-15-11-23-57(67)58-24-12-16-28-68(58)79/h3-45H
• InChIKey: BHLLPYDAHIMUDS-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 49.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.18
LogP ≤ 5	19.20
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 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole?

The IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole (CID 140779340) is 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole.

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

The canonical SMILES for 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole is [C-]#[N+]c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc([N+]#[C-])c1-c1ccc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1.

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

The InChIKey is BHLLPYDAHIMUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H43N7/c1-73-63-41-51(62-45-61(48-17-5-3-6-18-48)75-72(76-62)50-19-7-4-8-20-50)42-64(74-2)71(63)49-31-29-46(30-32-49)47-33-35-52(36-34-47)77-69-39-37-53(78-65-25-13-9-21-55(65)56-22-10-14-26-66(56)78)43-59(69)60-44-54(38-40-70(60)77)79-67-27-15-11-23-57(67)58-24-12-16-28-68(58)79/h3-45H.

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

3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole has a molecular weight of 1006.18 g/mol, XLogP of 19.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole is sourced from PubChem (CID 140779340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).