1-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-(2-methoxynaphthalen-1-yl)benzo[f]quinazoline

C89H56N6O — CID 121402084

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

1-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-(2-methoxynaphthalen-1-yl)benzo[f]quinazoline (PubChem CID 121402084) has the molecular formula C89H56N6O and a molecular weight of 1225.47 g/mol. Its IUPAC name is 1-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-(2-methoxynaphthalen-1-yl)benzo[f]quinazoline.

Molecular Properties

• Compound Name: 1-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-(2-methoxynaphthalen-1-yl)benzo[f]quinazoline
• PubChem CID: 121402084
• Molecular Formula: C89H56N6O
• Molecular Weight: 1225.47 g/mol
• Exact Mass: 1224.45
• IUPAC Name: 1-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-(2-methoxynaphthalen-1-yl)benzo[f]quinazoline
• SMILES: COc1ccc2ccccc2c1-c1nc(-c2cc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)cc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)c2)c2c(ccc3ccccc32)n1
• InChI: InChI=1S/C89H56N6O/c1-96-85-47-41-56-21-9-11-27-67(56)87(85)89-90-76-44-38-55-20-8-10-26-66(55)86(76)88(91-89)61-48-64(94-77-32-16-12-28-68(77)72-42-36-59(52-83(72)94)57-39-45-81-74(50-57)70-30-14-18-34-79(70)92(81)62-22-4-2-5-23-62)54-65(49-61)95-78-33-17-13-29-69(78)73-43-37-60(53-84(73)95)58-40-46-82-75(51-58)71-31-15-19-35-80(71)93(82)63-24-6-3-7-25-63/h2-54H,1H3
• InChIKey: HWWPEFCQSTVSRL-UHFFFAOYSA-N
• XLogP: 23.00
• TPSA: 54.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.47
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-(2-methoxynaphthalen-1-yl)benzo[f]quinazoline?

The IUPAC name of 1-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-(2-methoxynaphthalen-1-yl)benzo[f]quinazoline (CID 121402084) is 1-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-(2-methoxynaphthalen-1-yl)benzo[f]quinazoline.

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

The canonical SMILES for 1-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-(2-methoxynaphthalen-1-yl)benzo[f]quinazoline is COc1ccc2ccccc2c1-c1nc(-c2cc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)cc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)c2)c2c(ccc3ccccc32)n1.

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

The InChIKey is HWWPEFCQSTVSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H56N6O/c1-96-85-47-41-56-21-9-11-27-67(56)87(85)89-90-76-44-38-55-20-8-10-26-66(55)86(76)88(91-89)61-48-64(94-77-32-16-12-28-68(77)72-42-36-59(52-83(72)94)57-39-45-81-74(50-57)70-30-14-18-34-79(70)92(81)62-22-4-2-5-23-62)54-65(49-61)95-78-33-17-13-29-69(78)73-43-37-60(53-84(73)95)58-40-46-82-75(51-58)71-31-15-19-35-80(71)93(82)63-24-6-3-7-25-63/h2-54H,1H3.

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

1-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-(2-methoxynaphthalen-1-yl)benzo[f]quinazoline has a molecular weight of 1225.47 g/mol, XLogP of 23.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-(2-methoxynaphthalen-1-yl)benzo[f]quinazoline is sourced from PubChem (CID 121402084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).