6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]

C58H35N3S — CID 162694585

About 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]

6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] (PubChem CID 162694585) has the molecular formula C58H35N3S and a molecular weight of 806.01 g/mol. Its IUPAC name is 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine].

Molecular Properties

• Compound Name: 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]
• PubChem CID: 162694585
• Molecular Formula: C58H35N3S
• Molecular Weight: 806.01 g/mol
• Exact Mass: 805.26
• IUPAC Name: 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]
• SMILES: c1ccc(-c2nc3ccc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)Sc5ccccc5C75c6ccccc6-c6ccccc65)cc4)cc3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C58H35N3S/c1-3-15-37(16-4-1)56-57(38-17-5-2-6-18-38)61-52-33-40(31-32-51(52)60-56)36-27-29-39(30-28-36)55-45-35-54-49(34-44(45)43-21-9-13-25-50(43)59-55)58(48-24-12-14-26-53(48)62-54)46-22-10-7-19-41(46)42-20-8-11-23-47(42)58/h1-35H
• InChIKey: CGMOCPFUEDXMGU-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.01
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]?

The IUPAC name of 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] (CID 162694585) is 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine].

What is the SMILES notation for 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]?

The canonical SMILES for 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] is c1ccc(-c2nc3ccc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)Sc5ccccc5C75c6ccccc6-c6ccccc65)cc4)cc3nc2-c2ccccc2)cc1.

What is the InChIKey of 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]?

The InChIKey is CGMOCPFUEDXMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3S/c1-3-15-37(16-4-1)56-57(38-17-5-2-6-18-38)61-52-33-40(31-32-51(52)60-56)36-27-29-39(30-28-36)55-45-35-54-49(34-44(45)43-21-9-13-25-50(43)59-55)58(48-24-12-14-26-53(48)62-54)46-22-10-7-19-41(46)42-20-8-11-23-47(42)58/h1-35H.

What are the key properties of 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]?

6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] has a molecular weight of 806.01 g/mol, XLogP of 14.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] is sourced from PubChem (CID 162694585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).