2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one

C43H31N3O — CID 164913547

About 2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one

2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one (PubChem CID 164913547) has the molecular formula C43H31N3O and a molecular weight of 605.74 g/mol. Its IUPAC name is 2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one.

Molecular Properties

• Compound Name: 2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one
• PubChem CID: 164913547
• Molecular Formula: C43H31N3O
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.25
• IUPAC Name: 2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5ccc6nc7ccccc7c(=O)n6c5c4)cc3)cc21
• InChI: InChI=1S/C43H31N3O/c1-43(2)37-14-8-6-12-34(37)35-24-23-33(27-38(35)43)45(31-10-4-3-5-11-31)32-21-18-28(19-22-32)30-17-16-29-20-25-41-44-39-15-9-7-13-36(39)42(47)46(41)40(29)26-30/h3-27H,1-2H3
• InChIKey: ZLBCFYIYYHZJKX-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 37.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one?

The IUPAC name of 2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one (CID 164913547) is 2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one.

What is the SMILES notation for 2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one?

The canonical SMILES for 2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5ccc6nc7ccccc7c(=O)n6c5c4)cc3)cc21.

What is the InChIKey of 2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one?

The InChIKey is ZLBCFYIYYHZJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3O/c1-43(2)37-14-8-6-12-34(37)35-24-23-33(27-38(35)43)45(31-10-4-3-5-11-31)32-21-18-28(19-22-32)30-17-16-29-20-25-41-44-39-15-9-7-13-36(39)42(47)46(41)40(29)26-30/h3-27H,1-2H3.

What are the key properties of 2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one?

2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one has a molecular weight of 605.74 g/mol, XLogP of 10.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]quinolino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 164913547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).