7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine

C58H34N8O — CID 91597033

About 7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine

7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine (PubChem CID 91597033) has the molecular formula C58H34N8O and a molecular weight of 858.97 g/mol. Its IUPAC name is 7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine.

Molecular Properties

• Compound Name: 7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine
• PubChem CID: 91597033
• Molecular Formula: C58H34N8O
• Molecular Weight: 858.97 g/mol
• Exact Mass: 858.29
• IUPAC Name: 7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine
• SMILES: C1=CC2=CC=C(c3cccc4c3c(-c3nncc5ccccc35)nc3c(-c5ncc6ccccc6n5)c(-c5cnc6ccccc6n5)c(-c5cccc6c5[nH]c5ccccc56)cc34)OC2C=C1
• InChI: InChI=1S/C58H34N8O/c1-4-16-36-34(14-1)31-61-66-56(36)57-51-38(18-11-21-41(51)50-28-27-33-13-3-10-26-49(33)67-50)43-29-42(40-20-12-19-39-37-17-5-7-23-45(37)63-54(39)40)52(48-32-59-46-24-8-9-25-47(46)62-48)53(55(43)65-57)58-60-30-35-15-2-6-22-44(35)64-58/h1-32,49,63H
• InChIKey: XJRJQPWAWTWZMN-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 115.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.97
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine?

The IUPAC name of 7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine (CID 91597033) is 7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine.

What is the SMILES notation for 7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine?

The canonical SMILES for 7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine is C1=CC2=CC=C(c3cccc4c3c(-c3nncc5ccccc35)nc3c(-c5ncc6ccccc6n5)c(-c5cnc6ccccc6n5)c(-c5cccc6c5[nH]c5ccccc56)cc34)OC2C=C1.

What is the InChIKey of 7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine?

The InChIKey is XJRJQPWAWTWZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N8O/c1-4-16-36-34(14-1)31-61-66-56(36)57-51-38(18-11-21-41(51)50-28-27-33-13-3-10-26-49(33)67-50)43-29-42(40-20-12-19-39-37-17-5-7-23-45(37)63-54(39)40)52(48-32-59-46-24-8-9-25-47(46)62-48)53(55(43)65-57)58-60-30-35-15-2-6-22-44(35)64-58/h1-32,49,63H.

What are the key properties of 7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine?

7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine has a molecular weight of 858.97 g/mol, XLogP of 13.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine is sourced from PubChem (CID 91597033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).