7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one

C48H30N2O4 — CID 142252770

About 7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one

7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one (PubChem CID 142252770) has the molecular formula C48H30N2O4 and a molecular weight of 698.78 g/mol. Its IUPAC name is 7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one.

Molecular Properties

• Compound Name: 7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one
• PubChem CID: 142252770
• Molecular Formula: C48H30N2O4
• Molecular Weight: 698.78 g/mol
• Exact Mass: 698.22
• IUPAC Name: 7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one
• SMILES: Nc1ccc2cc(-c3cccc(-c4ccc5c(c4)c4cc(-c6cccc(-c7cc8ccccc8oc7=O)c6)ccc4n5-c4ccccc4)c3)c(=O)oc2c1
• InChI: InChI=1S/C48H30N2O4/c49-37-19-16-36-27-40(48(52)54-46(36)28-37)34-12-7-10-30(23-34)32-18-21-44-42(25-32)41-24-31(17-20-43(41)50(44)38-13-2-1-3-14-38)29-9-6-11-33(22-29)39-26-35-8-4-5-15-45(35)53-47(39)51/h1-28H,49H2
• InChIKey: PDOUMUJGSQCBSB-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 91.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.78
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one?

The IUPAC name of 7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one (CID 142252770) is 7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one.

What is the SMILES notation for 7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one?

The canonical SMILES for 7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one is Nc1ccc2cc(-c3cccc(-c4ccc5c(c4)c4cc(-c6cccc(-c7cc8ccccc8oc7=O)c6)ccc4n5-c4ccccc4)c3)c(=O)oc2c1.

What is the InChIKey of 7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one?

The InChIKey is PDOUMUJGSQCBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O4/c49-37-19-16-36-27-40(48(52)54-46(36)28-37)34-12-7-10-30(23-34)32-18-21-44-42(25-32)41-24-31(17-20-43(41)50(44)38-13-2-1-3-14-38)29-9-6-11-33(22-29)39-26-35-8-4-5-15-45(35)53-47(39)51/h1-28H,49H2.

What are the key properties of 7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one?

7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one has a molecular weight of 698.78 g/mol, XLogP of 11.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one is sourced from PubChem (CID 142252770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).