2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium

C29H31P3+2 — CID 23421390

IUPAC2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium
SMILESCP1[P+](c2ccccc2)(c2ccccc2)CCCC[P+]1(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31P3/c1-30-31(26-16-6-2-7-17-26,27-18-8-3-9-19-27)24-14-15-25-32(30,28-20-10-4-11-21-28)29-22-12-5-13-23-29/h2-13,16-23H,14-15,24-25H2,1H3/q+2
InChIKeyHUMACYFQVYMCHN-UHFFFAOYSA-N
MW472.49 g/mol
LogP7.06
Rot. Bonds4

About 2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium

2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium (PubChem CID 23421390) has the molecular formula C29H31P3+2 and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium.

Molecular Properties

Compound Name2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium
PubChem CID23421390
Molecular FormulaC29H31P3+2
Molecular Weight472.49 g/mol
Exact Mass472.16
IUPAC Name2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium
SMILESCP1[P+](c2ccccc2)(c2ccccc2)CCCC[P+]1(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31P3/c1-30-31(26-16-6-2-7-17-26,27-18-8-3-9-19-27)24-14-15-25-32(30,28-20-10-4-11-21-28)29-22-12-5-13-23-29/h2-13,16-23H,14-15,24-25H2,1H3/q+2
InChIKeyHUMACYFQVYMCHN-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium?
The IUPAC name of 2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium (CID 23421390) is 2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium.
What is the SMILES notation for 2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium?
The canonical SMILES for 2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium is CP1[P+](c2ccccc2)(c2ccccc2)CCCC[P+]1(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium?
The InChIKey is HUMACYFQVYMCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31P3/c1-30-31(26-16-6-2-7-17-26,27-18-8-3-9-19-27)24-14-15-25-32(30,28-20-10-4-11-21-28)29-22-12-5-13-23-29/h2-13,16-23H,14-15,24-25H2,1H3/q+2.
What are the key properties of 2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium?
2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium has a molecular weight of 472.49 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1,3,3-tetraphenyltriphosphepane-1,3-diium is sourced from PubChem (CID 23421390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).