2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid

C35H47O2P — CID 154726595

IUPAC2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2C(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C35H47O2P/c1-32(2,3)23-17-24(33(4,5)6)20-27(19-23)38(30-16-14-13-15-29(30)31(36)37)28-21-25(34(7,8)9)18-26(22-28)35(10,11)12/h13-22H,1-12H3,(H,36,37)
InChIKeyKHKJGQRLZXPNCD-UHFFFAOYSA-N
MW530.73 g/mol
LogP8.33
Rot. Bonds4

About 2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid

2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid (PubChem CID 154726595) has the molecular formula C35H47O2P and a molecular weight of 530.73 g/mol. Its IUPAC name is 2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid.

Molecular Properties

Compound Name2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid
PubChem CID154726595
Molecular FormulaC35H47O2P
Molecular Weight530.73 g/mol
Exact Mass530.33
IUPAC Name2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2C(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C35H47O2P/c1-32(2,3)23-17-24(33(4,5)6)20-27(19-23)38(30-16-14-13-15-29(30)31(36)37)28-21-25(34(7,8)9)18-26(22-28)35(10,11)12/h13-22H,1-12H3,(H,36,37)
InChIKeyKHKJGQRLZXPNCD-UHFFFAOYSA-N
XLogP8.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane
CID 56646869
bis(2-diphenylphosphanylbenzoic acid);palladium(2+);dichloride
CID 10190846
2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid
CID 59676295
1-(2-diphenylphosphanylphenyl)-2-methylpropan-1-one
CID 146507667
1-(2-diphenylphosphanylphenyl)propane-1,2-dione;rhodium
CID 175984938
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
azane;phthalic acid;bis(triphenylphosphane)
CID 175988092
benzene-1,2-diol;phthalic acid
CID 160861167
4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid
CID 7730192
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid?
The IUPAC name of 2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid (CID 154726595) is 2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid.
What is the SMILES notation for 2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid?
The canonical SMILES for 2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid is CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2C(=O)O)cc(C(C)(C)C)c1.
What is the InChIKey of 2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid?
The InChIKey is KHKJGQRLZXPNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47O2P/c1-32(2,3)23-17-24(33(4,5)6)20-27(19-23)38(30-16-14-13-15-29(30)31(36)37)28-21-25(34(7,8)9)18-26(22-28)35(10,11)12/h13-22H,1-12H3,(H,36,37).
What are the key properties of 2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid?
2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid has a molecular weight of 530.73 g/mol, XLogP of 8.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid is sourced from PubChem (CID 154726595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).