2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline

C64H41N5 — CID 122628732

About 2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline

2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline (PubChem CID 122628732) has the molecular formula C64H41N5 and a molecular weight of 880.07 g/mol. Its IUPAC name is 2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline.

Molecular Properties

• Compound Name: 2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline
• PubChem CID: 122628732
• Molecular Formula: C64H41N5
• Molecular Weight: 880.07 g/mol
• Exact Mass: 879.34
• IUPAC Name: 2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)c8c(n7)c7ccccc7n8-c7ccccc7)c6)c5)c4)c3)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C64H41N5/c1-4-19-43(20-5-1)58-56-37-36-42-18-10-11-33-54(42)60(56)67-63(65-58)51-29-16-27-49(40-51)47-25-14-23-45(38-47)46-24-15-26-48(39-46)50-28-17-30-52(41-50)64-66-59(44-21-6-2-7-22-44)62-61(68-64)55-34-12-13-35-57(55)69(62)53-31-8-3-9-32-53/h1-41H
• InChIKey: QPNHGFLMJOHSMT-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.07
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline?

The IUPAC name of 2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline (CID 122628732) is 2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline.

What is the SMILES notation for 2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline?

The canonical SMILES for 2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)c8c(n7)c7ccccc7n8-c7ccccc7)c6)c5)c4)c3)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline?

The InChIKey is QPNHGFLMJOHSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N5/c1-4-19-43(20-5-1)58-56-37-36-42-18-10-11-33-54(42)60(56)67-63(65-58)51-29-16-27-49(40-51)47-25-14-23-45(38-47)46-24-15-26-48(39-46)50-28-17-30-52(41-50)64-66-59(44-21-6-2-7-22-44)62-61(68-64)55-34-12-13-35-57(55)69(62)53-31-8-3-9-32-53/h1-41H.

What are the key properties of 2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline?

2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline has a molecular weight of 880.07 g/mol, XLogP of 16.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline is sourced from PubChem (CID 122628732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).