6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

C56H33N3S — CID 162694352

About 6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (PubChem CID 162694352) has the molecular formula C56H33N3S and a molecular weight of 779.97 g/mol. Its IUPAC name is 6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

Molecular Properties

• Compound Name: 6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
• PubChem CID: 162694352
• Molecular Formula: C56H33N3S
• Molecular Weight: 779.97 g/mol
• Exact Mass: 779.24
• IUPAC Name: 6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5cccc6c5Sc5c(ccc7c(-c8ccccc8)nc8ccccc8c57)C65c6ccccc6-c6ccccc65)nc4c3n2)cc1
• InChI: InChI=1S/C56H33N3S/c1-3-14-34(15-4-1)47-32-28-36-26-27-37-29-33-49(59-53(37)52(36)57-47)41-21-13-24-45-54(41)60-55-46(56(45)43-22-10-7-18-38(43)39-19-8-11-23-44(39)56)31-30-42-50(55)40-20-9-12-25-48(40)58-51(42)35-16-5-2-6-17-35/h1-33H
• InChIKey: MSZXPHAGSUKRTQ-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.97
LogP ≤ 5	14.31
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'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The IUPAC name of 6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (CID 162694352) is 6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

What is the SMILES notation for 6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The canonical SMILES for 6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is c1ccc(-c2ccc3ccc4ccc(-c5cccc6c5Sc5c(ccc7c(-c8ccccc8)nc8ccccc8c57)C65c6ccccc6-c6ccccc65)nc4c3n2)cc1.

What is the InChIKey of 6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The InChIKey is MSZXPHAGSUKRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3S/c1-3-14-34(15-4-1)47-32-28-36-26-27-37-29-33-49(59-53(37)52(36)57-47)41-21-13-24-45-54(41)60-55-46(56(45)43-22-10-7-18-38(43)39-19-8-11-23-44(39)56)31-30-42-50(55)40-20-9-12-25-48(40)58-51(42)35-16-5-2-6-17-35/h1-33H.

What are the key properties of 6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] has a molecular weight of 779.97 g/mol, XLogP of 14.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is sourced from PubChem (CID 162694352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).