2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline

C92H62N6 — CID 121401714

About 2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline

2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline (PubChem CID 121401714) has the molecular formula C92H62N6 and a molecular weight of 1251.55 g/mol. Its IUPAC name is 2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline.

Molecular Properties

• Compound Name: 2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline
• PubChem CID: 121401714
• Molecular Formula: C92H62N6
• Molecular Weight: 1251.55 g/mol
• Exact Mass: 1250.50
• IUPAC Name: 2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline
• SMILES: CC(C)(C)c1ccc2cc(-c3nc(-c4cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)c4)nc4c3ccc3ccccc34)ccc2c1
• InChI: InChI=1S/C92H62N6/c1-92(2,3)66-42-36-58-48-64(35-34-59(58)49-66)89-76-43-37-57-20-10-11-25-71(57)90(76)94-91(93-89)65-50-69(97-83-32-18-14-28-74(83)79-54-62(40-46-87(79)97)60-38-44-85-77(52-60)72-26-12-16-30-81(72)95(85)67-21-6-4-7-22-67)56-70(51-65)98-84-33-19-15-29-75(84)80-55-63(41-47-88(80)98)61-39-45-86-78(53-61)73-27-13-17-31-82(73)96(86)68-23-8-5-9-24-68/h4-56H,1-3H3
• InChIKey: CNARCAYTGGGDGZ-UHFFFAOYSA-N
• XLogP: 24.29
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.55
LogP ≤ 5	24.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline?

The IUPAC name of 2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline (CID 121401714) is 2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline.

What is the SMILES notation for 2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline?

The canonical SMILES for 2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline is CC(C)(C)c1ccc2cc(-c3nc(-c4cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)c4)nc4c3ccc3ccccc34)ccc2c1.

What is the InChIKey of 2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline?

The InChIKey is CNARCAYTGGGDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H62N6/c1-92(2,3)66-42-36-58-48-64(35-34-59(58)49-66)89-76-43-37-57-20-10-11-25-71(57)90(76)94-91(93-89)65-50-69(97-83-32-18-14-28-74(83)79-54-62(40-46-87(79)97)60-38-44-85-77(52-60)72-26-12-16-30-81(72)95(85)67-21-6-4-7-22-67)56-70(51-65)98-84-33-19-15-29-75(84)80-55-63(41-47-88(80)98)61-39-45-86-78(53-61)73-27-13-17-31-82(73)96(86)68-23-8-5-9-24-68/h4-56H,1-3H3.

What are the key properties of 2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline?

2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline has a molecular weight of 1251.55 g/mol, XLogP of 24.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline is sourced from PubChem (CID 121401714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).