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

C115H68N6S2 — CID 163556388

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

6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];9-[4-(4-spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile (PubChem CID 163556388) has the molecular formula C115H68N6S2 and a molecular weight of 1597.98 g/mol. Its IUPAC name is 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];9-[4-(4-spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];9-[4-(4-spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile
• PubChem CID: 163556388
• Molecular Formula: C115H68N6S2
• Molecular Weight: 1597.98 g/mol
• Exact Mass: 1596.49
• IUPAC Name: 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];9-[4-(4-spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3nc4ccccc4c4cc5c(cc34)Sc3ccccc3C53c4ccccc4-c4ccccc43)cc2)cc1.c1ccc(-c2nc3ccc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)Sc5ccccc5C75c6ccccc6-c6ccccc65)cc4)cc3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C58H35N3S.C57H33N3S/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;58-34-35-21-30-53-45(31-35)43-14-4-9-19-52(43)60(53)39-28-26-37(27-29-39)36-22-24-38(25-23-36)56-46-33-55-50(32-44(46)42-13-3-8-18-51(42)59-56)57(49-17-7-10-20-54(49)61-55)47-15-5-1-11-40(47)41-12-2-6-16-48(41)57/h1-35H;1-33H
• InChIKey: FNKMUOOWPMOOIH-UHFFFAOYSA-N
• XLogP: 29.35
• TPSA: 80.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1597.98
LogP ≤ 5	29.35
H-Bond Donors ≤ 5	0
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 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];9-[4-(4-spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile?

The IUPAC name of 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];9-[4-(4-spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile (CID 163556388) is 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];9-[4-(4-spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile.

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

The canonical SMILES for 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];9-[4-(4-spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3nc4ccccc4c4cc5c(cc34)Sc3ccccc3C53c4ccccc4-c4ccccc43)cc2)cc1.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];9-[4-(4-spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile?

The InChIKey is FNKMUOOWPMOOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3S.C57H33N3S/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;58-34-35-21-30-53-45(31-35)43-14-4-9-19-52(43)60(53)39-28-26-37(27-29-39)36-22-24-38(25-23-36)56-46-33-55-50(32-44(46)42-13-3-8-18-51(42)59-56)57(49-17-7-10-20-54(49)61-55)47-15-5-1-11-40(47)41-12-2-6-16-48(41)57/h1-35H;1-33H.

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

6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];9-[4-(4-spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile has a molecular weight of 1597.98 g/mol, XLogP of 29.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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];9-[4-(4-spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 163556388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).