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

C71H44N6 — CID 140779361

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

3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole (PubChem CID 140779361) has the molecular formula C71H44N6 and a molecular weight of 981.17 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole
• PubChem CID: 140779361
• Molecular Formula: C71H44N6
• Molecular Weight: 981.17 g/mol
• Exact Mass: 980.36
• IUPAC Name: 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole
• SMILES: [C-]#[N+]c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1ccc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1
• InChI: InChI=1S/C71H44N6/c1-72-64-42-51(63-45-62(49-16-4-2-5-17-49)73-71(74-63)50-18-6-3-7-19-50)34-39-55(64)48-30-28-46(29-31-48)47-32-35-52(36-33-47)75-69-40-37-53(76-65-24-12-8-20-56(65)57-21-9-13-25-66(57)76)43-60(69)61-44-54(38-41-70(61)75)77-67-26-14-10-22-58(67)59-23-11-15-27-68(59)77/h2-45H
• InChIKey: SZVGMYUPVBHRND-UHFFFAOYSA-N
• XLogP: 18.65
• TPSA: 44.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.17
LogP ≤ 5	18.65
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-isocyanophenyl]phenyl]phenyl]carbazole?

The IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole (CID 140779361) is 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]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-isocyanophenyl]phenyl]phenyl]carbazole?

The canonical SMILES for 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole is [C-]#[N+]c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-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-isocyanophenyl]phenyl]phenyl]carbazole?

The InChIKey is SZVGMYUPVBHRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H44N6/c1-72-64-42-51(63-45-62(49-16-4-2-5-17-49)73-71(74-63)50-18-6-3-7-19-50)34-39-55(64)48-30-28-46(29-31-48)47-32-35-52(36-33-47)75-69-40-37-53(76-65-24-12-8-20-56(65)57-21-9-13-25-66(57)76)43-60(69)61-44-54(38-41-70(61)75)77-67-26-14-10-22-58(67)59-23-11-15-27-68(59)77/h2-45H.

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

3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole has a molecular weight of 981.17 g/mol, XLogP of 18.65, 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-isocyanophenyl]phenyl]phenyl]carbazole is sourced from PubChem (CID 140779361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).