1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene

C21H27OP — CID 175342244

IUPAC1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene
SMILESCC(C)c1ccc(-c2ccccc2P=O)c(C(C)C)c1C(C)C
InChIInChI=1S/C21H27OP/c1-13(2)16-11-12-18(17-9-7-8-10-19(17)23-22)21(15(5)6)20(16)14(3)4/h7-15H,1-6H3
InChIKeyNFKKYLYWJXEBPC-UHFFFAOYSA-N
MW326.42 g/mol
LogP6.64
Rot. Bonds5

About 1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene

1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene (PubChem CID 175342244) has the molecular formula C21H27OP and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene
PubChem CID175342244
Molecular FormulaC21H27OP
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC Name1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene
SMILESCC(C)c1ccc(-c2ccccc2P=O)c(C(C)C)c1C(C)C
InChIInChI=1S/C21H27OP/c1-13(2)16-11-12-18(17-9-7-8-10-19(17)23-22)21(15(5)6)20(16)14(3)4/h7-15H,1-6H3
InChIKeyNFKKYLYWJXEBPC-UHFFFAOYSA-N
XLogP6.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 56.64
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 1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene?
The IUPAC name of 1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene (CID 175342244) is 1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene.
What is the SMILES notation for 1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene?
The canonical SMILES for 1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene is CC(C)c1ccc(-c2ccccc2P=O)c(C(C)C)c1C(C)C.
What is the InChIKey of 1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene?
The InChIKey is NFKKYLYWJXEBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27OP/c1-13(2)16-11-12-18(17-9-7-8-10-19(17)23-22)21(15(5)6)20(16)14(3)4/h7-15H,1-6H3.
What are the key properties of 1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene?
1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene has a molecular weight of 326.42 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phosphorosophenyl)-2,3,4-tri(propan-2-yl)benzene is sourced from PubChem (CID 175342244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).