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

C48H36N4P2S2 — CID 58399935

IUPAC2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole
SMILESS=P1(c2ccccc2-c2ccccc2P2(=S)N(c3ccccc3)c3ccccc3N2c2ccccc2)N(c2ccccc2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C48H36N4P2S2/c55-53(49(37-21-5-1-6-22-37)43-31-15-16-32-44(43)50(53)38-23-7-2-8-24-38)47-35-19-13-29-41(47)42-30-14-20-36-48(42)54(56)51(39-25-9-3-10-26-39)45-33-17-18-34-46(45)52(54)40-27-11-4-12-28-40/h1-36H
InChIKeyNRWLDLHZYUDBFG-UHFFFAOYSA-N
MW794.93 g/mol
LogP13.20
Rot. Bonds7

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

2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole (PubChem CID 58399935) has the molecular formula C48H36N4P2S2 and a molecular weight of 794.93 g/mol. Its IUPAC name is 2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole.

Molecular Properties

Compound Name2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole
PubChem CID58399935
Molecular FormulaC48H36N4P2S2
Molecular Weight794.93 g/mol
Exact Mass794.19
IUPAC Name2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole
SMILESS=P1(c2ccccc2-c2ccccc2P2(=S)N(c3ccccc3)c3ccccc3N2c2ccccc2)N(c2ccccc2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C48H36N4P2S2/c55-53(49(37-21-5-1-6-22-37)43-31-15-16-32-44(43)50(53)38-23-7-2-8-24-38)47-35-19-13-29-41(47)42-30-14-20-36-48(42)54(56)51(39-25-9-3-10-26-39)45-33-17-18-34-46(45)52(54)40-27-11-4-12-28-40/h1-36H
InChIKeyNRWLDLHZYUDBFG-UHFFFAOYSA-N
XLogP13.20
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.93
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole?
The IUPAC name of 2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole (CID 58399935) is 2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole.
What is the SMILES notation for 2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole?
The canonical SMILES for 2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole is S=P1(c2ccccc2-c2ccccc2P2(=S)N(c3ccccc3)c3ccccc3N2c2ccccc2)N(c2ccccc2)c2ccccc2N1c1ccccc1.
What is the InChIKey of 2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole?
The InChIKey is NRWLDLHZYUDBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4P2S2/c55-53(49(37-21-5-1-6-22-37)43-31-15-16-32-44(43)50(53)38-23-7-2-8-24-38)47-35-19-13-29-41(47)42-30-14-20-36-48(42)54(56)51(39-25-9-3-10-26-39)45-33-17-18-34-46(45)52(54)40-27-11-4-12-28-40/h1-36H.
What are the key properties of 2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole?
2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole has a molecular weight of 794.93 g/mol, XLogP of 13.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]phenyl]-1,3-diphenyl-2-sulfanylidene-1,3,2λ5-benzodiazaphosphole is sourced from PubChem (CID 58399935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).