7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one

C53H33N5O — CID 146648028

About 7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one

7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 146648028) has the molecular formula C53H33N5O and a molecular weight of 755.88 g/mol. Its IUPAC name is 7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

• Compound Name: 7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one
• PubChem CID: 146648028
• Molecular Formula: C53H33N5O
• Molecular Weight: 755.88 g/mol
• Exact Mass: 755.27
• IUPAC Name: 7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one
• SMILES: O=c1c2c(-c3ccccc3)cccc2c2cnc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)nc2n1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C53H33N5O/c59-52-48-39(35-18-6-2-7-19-35)26-15-27-42(48)45-33-54-53(55-51(45)57(52)38-23-14-20-36(32-38)34-16-4-1-5-17-34)58-47-29-13-11-25-41(47)44-31-30-43-40-24-10-12-28-46(40)56(49(43)50(44)58)37-21-8-3-9-22-37/h1-33H
• InChIKey: NICBAKCQYVHJSZ-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 57.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.88
LogP ≤ 5	12.46
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 7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one?

The IUPAC name of 7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one (CID 146648028) is 7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one.

What is the SMILES notation for 7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one?

The canonical SMILES for 7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one is O=c1c2c(-c3ccccc3)cccc2c2cnc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)nc2n1-c1cccc(-c2ccccc2)c1.

What is the InChIKey of 7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one?

The InChIKey is NICBAKCQYVHJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5O/c59-52-48-39(35-18-6-2-7-19-35)26-15-27-42(48)45-33-54-53(55-51(45)57(52)38-23-14-20-36(32-38)34-16-4-1-5-17-34)58-47-29-13-11-25-41(47)44-31-30-43-40-24-10-12-28-46(40)56(49(43)50(44)58)37-21-8-3-9-22-37/h1-33H.

What are the key properties of 7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one?

7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 755.88 g/mol, XLogP of 12.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 146648028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).