4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline

C76H46N6 — CID 121401991

About 4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline

4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline (PubChem CID 121401991) has the molecular formula C76H46N6 and a molecular weight of 1043.25 g/mol. Its IUPAC name is 4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline.

Molecular Properties

• Compound Name: 4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline
• PubChem CID: 121401991
• Molecular Formula: C76H46N6
• Molecular Weight: 1043.25 g/mol
• Exact Mass: 1042.38
• IUPAC Name: 4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline
• SMILES: c1ccc2c(c1)ccc1c(-c3ccc4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)ccc4c3)nc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc12
• InChI: InChI=1S/C76H46N6/c1-2-16-56-47(15-1)34-40-63-74(51-30-29-50-44-53(37-33-49(50)43-51)80-71-28-14-8-22-62(71)65-46-55(39-42-73(65)80)82-68-25-11-5-19-59(68)60-20-6-12-26-69(60)82)77-76(78-75(56)63)48-31-35-52(36-32-48)79-70-27-13-7-21-61(70)64-45-54(38-41-72(64)79)81-66-23-9-3-17-57(66)58-18-4-10-24-67(58)81/h1-46H
• InChIKey: JDAVNHBWIJBNTF-UHFFFAOYSA-N
• XLogP: 19.66
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.25
LogP ≤ 5	19.66
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 4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline?

The IUPAC name of 4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline (CID 121401991) is 4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline.

What is the SMILES notation for 4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline?

The canonical SMILES for 4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline is c1ccc2c(c1)ccc1c(-c3ccc4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)ccc4c3)nc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc12.

What is the InChIKey of 4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline?

The InChIKey is JDAVNHBWIJBNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46N6/c1-2-16-56-47(15-1)34-40-63-74(51-30-29-50-44-53(37-33-49(50)43-51)80-71-28-14-8-22-62(71)65-46-55(39-42-73(65)80)82-68-25-11-5-19-59(68)60-20-6-12-26-69(60)82)77-76(78-75(56)63)48-31-35-52(36-32-48)79-70-27-13-7-21-61(70)64-45-54(38-41-72(64)79)81-66-23-9-3-17-57(66)58-18-4-10-24-67(58)81/h1-46H.

What are the key properties of 4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline?

4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline has a molecular weight of 1043.25 g/mol, XLogP of 19.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline is sourced from PubChem (CID 121401991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).