triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium

C40H30N2PS2+ — CID 5058832

IUPACtriphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium
SMILESc1ccc(Sc2nc(-c3ccccc3)nc(Sc3ccccc3)c2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H30N2PS2/c1-7-19-31(20-8-1)38-41-39(44-35-27-15-5-16-28-35)37(40(42-38)45-36-29-17-6-18-30-36)43(32-21-9-2-10-22-32,33-23-11-3-12-24-33)34-25-13-4-14-26-34/h1-30H/q+1
InChIKeyNVPVNDFUUQCBBC-UHFFFAOYSA-N
MW633.80 g/mol
LogP9.07
Rot. Bonds9

About triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium

triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium (PubChem CID 5058832) has the molecular formula C40H30N2PS2+ and a molecular weight of 633.80 g/mol. Its IUPAC name is triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium.

Molecular Properties

Compound Nametriphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium
PubChem CID5058832
Molecular FormulaC40H30N2PS2+
Molecular Weight633.80 g/mol
Exact Mass633.16
IUPAC Nametriphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium
SMILESc1ccc(Sc2nc(-c3ccccc3)nc(Sc3ccccc3)c2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H30N2PS2/c1-7-19-31(20-8-1)38-41-39(44-35-27-15-5-16-28-35)37(40(42-38)45-36-29-17-6-18-30-36)43(32-21-9-2-10-22-32,33-23-11-3-12-24-33)34-25-13-4-14-26-34/h1-30H/q+1
InChIKeyNVPVNDFUUQCBBC-UHFFFAOYSA-N
XLogP9.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium?
The IUPAC name of triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium (CID 5058832) is triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium.
What is the SMILES notation for triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium?
The canonical SMILES for triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium is c1ccc(Sc2nc(-c3ccccc3)nc(Sc3ccccc3)c2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium?
The InChIKey is NVPVNDFUUQCBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2PS2/c1-7-19-31(20-8-1)38-41-39(44-35-27-15-5-16-28-35)37(40(42-38)45-36-29-17-6-18-30-36)43(32-21-9-2-10-22-32,33-23-11-3-12-24-33)34-25-13-4-14-26-34/h1-30H/q+1.
What are the key properties of triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium?
triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium has a molecular weight of 633.80 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[2-phenyl-4,6-bis(phenylsulfanyl)pyrimidin-5-yl]phosphanium is sourced from PubChem (CID 5058832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).