2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole

C61H46N4P2S2 — CID 89489250

About 2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole

2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole (PubChem CID 89489250) has the molecular formula C61H46N4P2S2 and a molecular weight of 961.15 g/mol. Its IUPAC name is 2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole.

Molecular Properties

• Compound Name: 2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole
• PubChem CID: 89489250
• Molecular Formula: C61H46N4P2S2
• Molecular Weight: 961.15 g/mol
• Exact Mass: 960.26
• IUPAC Name: 2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole
• SMILES: Cc1cccc(-c2cc(-c3cccc(P4(=S)N(c5ccccc5)c5ccccc5N4c4ccccc4)c3)cc(-c3cccc(P4(=S)N(c5ccccc5)c5ccccc5N4c4ccccc4)c3)c2)c1
• InChI: InChI=1S/C61H46N4P2S2/c1-45-21-18-22-46(39-45)49-40-50(47-23-19-33-56(43-47)66(68)62(52-25-6-2-7-26-52)58-35-14-15-36-59(58)63(66)53-27-8-3-9-28-53)42-51(41-49)48-24-20-34-57(44-48)67(69)64(54-29-10-4-11-30-54)60-37-16-17-38-61(60)65(67)55-31-12-5-13-32-55/h2-44H,1H3
• InChIKey: VFNHGZYWTVUNPH-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 12.96 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.15
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole?

The IUPAC name of 2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole (CID 89489250) is 2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole.

What is the SMILES notation for 2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole?

The canonical SMILES for 2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole is Cc1cccc(-c2cc(-c3cccc(P4(=S)N(c5ccccc5)c5ccccc5N4c4ccccc4)c3)cc(-c3cccc(P4(=S)N(c5ccccc5)c5ccccc5N4c4ccccc4)c3)c2)c1.

What is the InChIKey of 2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole?

The InChIKey is VFNHGZYWTVUNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N4P2S2/c1-45-21-18-22-46(39-45)49-40-50(47-23-19-33-56(43-47)66(68)62(52-25-6-2-7-26-52)58-35-14-15-36-59(58)63(66)53-27-8-3-9-28-53)42-51(41-49)48-24-20-34-57(44-48)67(69)64(54-29-10-4-11-30-54)60-37-16-17-38-61(60)65(67)55-31-12-5-13-32-55/h2-44H,1H3.

What are the key properties of 2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole?

2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole has a molecular weight of 961.15 g/mol, XLogP of 16.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-5-(3-methylphenyl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole is sourced from PubChem (CID 89489250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).