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

C78H48N6 — CID 121402159

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

2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline (PubChem CID 121402159) has the molecular formula C78H48N6 and a molecular weight of 1069.28 g/mol. Its IUPAC name is 2-[3-(9-phenylcarbazol-3-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-3-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
• PubChem CID: 121402159
• Molecular Formula: C78H48N6
• Molecular Weight: 1069.28 g/mol
• Exact Mass: 1068.39
• IUPAC Name: 2-[3-(9-phenylcarbazol-3-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(c8)c8ccccc8n9-c8ccccc8)ccc76)nc6c5ccc5ccccc56)c4)ccc32)cc1
• InChI: InChI=1S/C78H48N6/c1-3-20-55(21-4-1)81-68-30-13-9-26-59(68)64-45-50(35-40-72(64)81)52-37-42-74-66(47-52)61-28-11-15-32-70(61)83(74)57-24-17-19-54(44-57)76-63-39-34-49-18-7-8-25-58(49)77(63)80-78(79-76)84-71-33-16-12-29-62(71)67-48-53(38-43-75(67)84)51-36-41-73-65(46-51)60-27-10-14-31-69(60)82(73)56-22-5-2-6-23-56/h1-48H
• InChIKey: XZSSCRIWJKPQGV-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-3-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-3-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline (CID 121402159) is 2-[3-(9-phenylcarbazol-3-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-3-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-3-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(c8)c8ccccc8n9-c8ccccc8)ccc76)nc6c5ccc5ccccc56)c4)ccc32)cc1.

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

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

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

2-[3-(9-phenylcarbazol-3-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-3-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline is sourced from PubChem (CID 121402159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).