6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

C54H31N3S2 — CID 146613345

About 6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (PubChem CID 146613345) has the molecular formula C54H31N3S2 and a molecular weight of 786.00 g/mol. Its IUPAC name is 6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

Molecular Properties

• Compound Name: 6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
• PubChem CID: 146613345
• Molecular Formula: C54H31N3S2
• Molecular Weight: 786.00 g/mol
• Exact Mass: 785.20
• IUPAC Name: 6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
• SMILES: c1ccc(-c2nc(-c3ccc4nc(-c5ccccc5)c5ccc6c(c5c4c3)Sc3ccccc3C63c4ccccc4-c4ccccc43)c3sc4ccccc4c3n2)cc1
• InChI: InChI=1S/C54H31N3S2/c1-3-15-32(16-4-1)48-38-28-29-43-51(59-46-26-14-12-24-42(46)54(43)40-22-10-7-19-35(40)36-20-8-11-23-41(36)54)47(38)39-31-34(27-30-44(39)55-48)49-52-50(37-21-9-13-25-45(37)58-52)57-53(56-49)33-17-5-2-6-18-33/h1-31H
• InChIKey: ARNNDXKLKNMKNQ-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.00
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The IUPAC name of 6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (CID 146613345) is 6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

What is the SMILES notation for 6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The canonical SMILES for 6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is c1ccc(-c2nc(-c3ccc4nc(-c5ccccc5)c5ccc6c(c5c4c3)Sc3ccccc3C63c4ccccc4-c4ccccc43)c3sc4ccccc4c3n2)cc1.

What is the InChIKey of 6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The InChIKey is ARNNDXKLKNMKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3S2/c1-3-15-32(16-4-1)48-38-28-29-43-51(59-46-26-14-12-24-42(46)54(43)40-22-10-7-19-35(40)36-20-8-11-23-41(36)54)47(38)39-31-34(27-30-44(39)55-48)49-52-50(37-21-9-13-25-45(37)58-52)57-53(56-49)33-17-5-2-6-18-33/h1-31H.

What are the key properties of 6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] has a molecular weight of 786.00 g/mol, XLogP of 14.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-phenyl-2'-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is sourced from PubChem (CID 146613345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).