9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile

C57H33N3S — CID 149476876

About 9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile

9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile (PubChem CID 149476876) has the molecular formula C57H33N3S and a molecular weight of 791.98 g/mol. Its IUPAC name is 9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile
• PubChem CID: 149476876
• Molecular Formula: C57H33N3S
• Molecular Weight: 791.98 g/mol
• Exact Mass: 791.24
• IUPAC Name: 9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4S5)c4ccccc4-c4ccccc43)cc2)cc1
• InChI: InChI=1S/C57H33N3S/c58-34-35-21-32-52-45(33-35)42-13-4-9-19-51(42)60(52)39-28-26-37(27-29-39)36-22-24-38(25-23-36)55-44-30-31-49-56(54(44)43-14-3-8-18-50(43)59-55)61-53-20-10-7-17-48(53)57(49)46-15-5-1-11-40(46)41-12-2-6-16-47(41)57/h1-33H
• InChIKey: ZCLXURTXWBXFIU-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 41.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.98
LogP ≤ 5	14.52
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 9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile (CID 149476876) is 9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile.

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

The canonical SMILES for 9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4S5)c4ccccc4-c4ccccc43)cc2)cc1.

What is the InChIKey of 9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile?

The InChIKey is ZCLXURTXWBXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N3S/c58-34-35-21-32-52-45(33-35)42-13-4-9-19-51(42)60(52)39-28-26-37(27-29-39)36-22-24-38(25-23-36)55-44-30-31-49-56(54(44)43-14-3-8-18-50(43)59-55)61-53-20-10-7-17-48(53)57(49)46-15-5-1-11-40(46)41-12-2-6-16-47(41)57/h1-33H.

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

9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile has a molecular weight of 791.98 g/mol, XLogP of 14.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 149476876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).