6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione

C47H28N6O2 — CID 156863159

About 6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione

6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione (PubChem CID 156863159) has the molecular formula C47H28N6O2 and a molecular weight of 708.78 g/mol. Its IUPAC name is 6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione.

Molecular Properties

• Compound Name: 6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione
• PubChem CID: 156863159
• Molecular Formula: C47H28N6O2
• Molecular Weight: 708.78 g/mol
• Exact Mass: 708.23
• IUPAC Name: 6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione
• SMILES: O=c1c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)c4ccccc4n3)ccc2n2c(=O)c3ccccc3nc2n1-c1ccccc1
• InChI: InChI=1S/C47H28N6O2/c54-44-35-19-8-11-21-39(35)49-47-51(32-15-5-2-6-16-32)45(55)37-28-31(24-26-42(37)53(44)47)30-23-25-41-36(27-30)33-17-9-12-22-40(33)52(41)46-48-38-20-10-7-18-34(38)43(50-46)29-13-3-1-4-14-29/h1-28H
• InChIKey: MKPZBXFALNNBLJ-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 87.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.78
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione?

The IUPAC name of 6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione (CID 156863159) is 6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione.

What is the SMILES notation for 6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione?

The canonical SMILES for 6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione is O=c1c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)c4ccccc4n3)ccc2n2c(=O)c3ccccc3nc2n1-c1ccccc1.

What is the InChIKey of 6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione?

The InChIKey is MKPZBXFALNNBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N6O2/c54-44-35-19-8-11-21-39(35)49-47-51(32-15-5-2-6-16-32)45(55)37-28-31(24-26-42(37)53(44)47)30-23-25-41-36(27-30)33-17-9-12-22-40(33)52(41)46-48-38-20-10-7-18-34(38)43(50-46)29-13-3-1-4-14-29/h1-28H.

What are the key properties of 6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione?

6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione has a molecular weight of 708.78 g/mol, XLogP of 9.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione is sourced from PubChem (CID 156863159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).