2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline

C78H48N6 — CID 121465327

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

2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline (PubChem CID 121465327) has the molecular formula C78H48N6 and a molecular weight of 1069.28 g/mol. Its IUPAC name is 2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline.

Molecular Properties

• Compound Name: 2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
• PubChem CID: 121465327
• Molecular Formula: C78H48N6
• Molecular Weight: 1069.28 g/mol
• Exact Mass: 1068.39
• IUPAC Name: 2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-n6c7ccccc7c7cc(-c8ccc9c%10ccccc%10n(-c%10ccccc%10)c9c8)ccc76)nc6c5ccc5ccccc56)c4)ccc32)cc1
• InChI: InChI=1S/C78H48N6/c1-3-20-55(21-4-1)81-69-31-14-10-27-60(69)65-45-50(36-41-72(65)81)51-37-42-73-66(46-51)61-28-11-15-32-70(61)83(73)57-24-17-19-54(44-57)76-64-40-34-49-18-7-8-25-58(49)77(64)80-78(79-76)84-71-33-16-12-29-62(71)67-47-52(38-43-74(67)84)53-35-39-63-59-26-9-13-30-68(59)82(75(63)48-53)56-22-5-2-6-23-56/h1-48H
• InChIKey: IIKWTZNYNGOQBR-UHFFFAOYSA-N
• XLogP: 20.17
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.28
LogP ≤ 5	20.17
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-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline?

The IUPAC name of 2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline (CID 121465327) is 2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline.

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

The canonical SMILES for 2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-n6c7ccccc7c7cc(-c8ccc9c%10ccccc%10n(-c%10ccccc%10)c9c8)ccc76)nc6c5ccc5ccccc56)c4)ccc32)cc1.

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

The InChIKey is IIKWTZNYNGOQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48N6/c1-3-20-55(21-4-1)81-69-31-14-10-27-60(69)65-45-50(36-41-72(65)81)51-37-42-73-66(46-51)61-28-11-15-32-70(61)83(73)57-24-17-19-54(44-57)76-64-40-34-49-18-7-8-25-58(49)77(64)80-78(79-76)84-71-33-16-12-29-62(71)67-47-52(38-43-74(67)84)53-35-39-63-59-26-9-13-30-68(59)82(75(63)48-53)56-22-5-2-6-23-56/h1-48H.

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

2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline has a molecular weight of 1069.28 g/mol, XLogP of 20.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline is sourced from PubChem (CID 121465327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).