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

C64H46N4 — CID 121401678

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

4-[4-(4-tert-butylphenyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline (PubChem CID 121401678) has the molecular formula C64H46N4 and a molecular weight of 871.10 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline.

Molecular Properties

• Compound Name: 4-[4-(4-tert-butylphenyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
• PubChem CID: 121401678
• Molecular Formula: C64H46N4
• Molecular Weight: 871.10 g/mol
• Exact Mass: 870.37
• IUPAC Name: 4-[4-(4-tert-butylphenyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
• SMILES: CC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)cc4)nc4c3ccc3ccccc34)cc2)cc1
• InChI: InChI=1S/C64H46N4/c1-64(2,3)48-32-25-42(26-33-48)41-21-23-44(24-22-41)61-55-37-29-43-13-7-8-16-51(43)62(55)66-63(65-61)45-27-34-50(35-28-45)68-57-19-11-9-17-52(57)54-36-30-47(40-60(54)68)46-31-38-59-56(39-46)53-18-10-12-20-58(53)67(59)49-14-5-4-6-15-49/h4-40H,1-3H3
• InChIKey: RCFQRDNKLCNZAK-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.10
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-(4-tert-butylphenyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline (CID 121401678) is 4-[4-(4-tert-butylphenyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline.

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

The canonical SMILES for 4-[4-(4-tert-butylphenyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline is CC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)cc4)nc4c3ccc3ccccc34)cc2)cc1.

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

The InChIKey is RCFQRDNKLCNZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46N4/c1-64(2,3)48-32-25-42(26-33-48)41-21-23-44(24-22-41)61-55-37-29-43-13-7-8-16-51(43)62(55)66-63(65-61)45-27-34-50(35-28-45)68-57-19-11-9-17-52(57)54-36-30-47(40-60(54)68)46-31-38-59-56(39-46)53-18-10-12-20-58(53)67(59)49-14-5-4-6-15-49/h4-40H,1-3H3.

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

4-[4-(4-tert-butylphenyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline has a molecular weight of 871.10 g/mol, XLogP of 16.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-tert-butylphenyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline is sourced from PubChem (CID 121401678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).