2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene

C22H25OP — CID 151188674

IUPAC2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene
SMILESCC1=C(CP(=O)(c2ccccc2)c2ccccc2)C=CC(C)(C)C1
InChIInChI=1S/C22H25OP/c1-18-16-22(2,3)15-14-19(18)17-24(23,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15H,16-17H2,1-3H3
InChIKeyNFVTWOBFVMFSSM-UHFFFAOYSA-N
MW336.42 g/mol
LogP5.30
Rot. Bonds4

About 2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene

2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene (PubChem CID 151188674) has the molecular formula C22H25OP and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene
PubChem CID151188674
Molecular FormulaC22H25OP
Molecular Weight336.42 g/mol
Exact Mass336.16
IUPAC Name2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene
SMILESCC1=C(CP(=O)(c2ccccc2)c2ccccc2)C=CC(C)(C)C1
InChIInChI=1S/C22H25OP/c1-18-16-22(2,3)15-14-19(18)17-24(23,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15H,16-17H2,1-3H3
InChIKeyNFVTWOBFVMFSSM-UHFFFAOYSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene?
The IUPAC name of 2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene (CID 151188674) is 2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene is CC1=C(CP(=O)(c2ccccc2)c2ccccc2)C=CC(C)(C)C1.
What is the InChIKey of 2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene?
The InChIKey is NFVTWOBFVMFSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25OP/c1-18-16-22(2,3)15-14-19(18)17-24(23,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15H,16-17H2,1-3H3.
What are the key properties of 2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene?
2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene has a molecular weight of 336.42 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphenylphosphorylmethyl)-1,5,5-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 151188674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).