3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline

C92H62N6 — CID 121402135

About 3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline

3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline (PubChem CID 121402135) has the molecular formula C92H62N6 and a molecular weight of 1251.55 g/mol. Its IUPAC name is 3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline.

Molecular Properties

• Compound Name: 3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline
• PubChem CID: 121402135
• Molecular Formula: C92H62N6
• Molecular Weight: 1251.55 g/mol
• Exact Mass: 1250.50
• IUPAC Name: 3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline
• SMILES: CC(C)(C)c1ccc2cc(-c3nc(-c4cc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)cc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)c4)nc4ccc5ccccc5c34)ccc2c1
• InChI: InChI=1S/C92H62N6/c1-92(2,3)62-50-48-58-52-60(47-46-59(58)53-62)90-89-67-29-11-10-24-57(67)49-51-76(89)93-91(94-90)61-54-65(97-79-40-18-14-32-74(79)87-70(36-22-44-83(87)97)68-34-20-42-81-85(68)72-30-12-16-38-77(72)95(81)63-25-6-4-7-26-63)56-66(55-61)98-80-41-19-15-33-75(80)88-71(37-23-45-84(88)98)69-35-21-43-82-86(69)73-31-13-17-39-78(73)96(82)64-27-8-5-9-28-64/h4-56H,1-3H3
• InChIKey: URVGQZBZWSPQDE-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 3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline?

The IUPAC name of 3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline (CID 121402135) is 3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline.

What is the SMILES notation for 3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline?

The canonical SMILES for 3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline is CC(C)(C)c1ccc2cc(-c3nc(-c4cc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)cc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)c4)nc4ccc5ccccc5c34)ccc2c1.

What is the InChIKey of 3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline?

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

What are the key properties of 3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline?

3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]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 3-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-1-(6-tert-butylnaphthalen-2-yl)benzo[f]quinazoline is sourced from PubChem (CID 121402135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).