ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane

C23H35P — CID 97170474

IUPACditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane
SMILESCc1ccc(C2=CC=CC[C@]2(C)P(C(C)(C)C)C(C)(C)C)c(C)c1
InChIInChI=1S/C23H35P/c1-17-13-14-19(18(2)16-17)20-12-10-11-15-23(20,9)24(21(3,4)5)22(6,7)8/h10-14,16H,15H2,1-9H3/t23-/m0/s1
InChIKeyUUHLMECQDMEEPM-QHCPKHFHSA-N
MW342.51 g/mol
LogP7.48
Rot. Bonds2

About ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane

ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane (PubChem CID 97170474) has the molecular formula C23H35P and a molecular weight of 342.51 g/mol. Its IUPAC name is ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane
PubChem CID97170474
Molecular FormulaC23H35P
Molecular Weight342.51 g/mol
Exact Mass342.25
IUPAC Nameditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane
SMILESCc1ccc(C2=CC=CC[C@]2(C)P(C(C)(C)C)C(C)(C)C)c(C)c1
InChIInChI=1S/C23H35P/c1-17-13-14-19(18(2)16-17)20-12-10-11-15-23(20,9)24(21(3,4)5)22(6,7)8/h10-14,16H,15H2,1-9H3/t23-/m0/s1
InChIKeyUUHLMECQDMEEPM-QHCPKHFHSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 57.48
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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CID 53225261
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CID 142961363
1-cyclohexa-1,5-dien-1-yl-2,4-dimethylbenzene
CID 174023509
3-(2,4-dimethylphenyl)-4-methylaniline
CID 63334523
2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene
CID 20697245
2,5-bis(2,4-dimethylphenyl)furan
CID 69007867
1-[3-(2,4-dimethylphenyl)phenyl]-2,4-dimethylbenzene
CID 90996196
2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol
CID 116971594
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CID 62204080
2-(2,4-dimethylphenyl)-1,3,5-trimethylpyridin-1-ium
CID 18737956

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane?
The IUPAC name of ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane (CID 97170474) is ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane.
What is the SMILES notation for ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane?
The canonical SMILES for ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane is Cc1ccc(C2=CC=CC[C@]2(C)P(C(C)(C)C)C(C)(C)C)c(C)c1.
What is the InChIKey of ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane?
The InChIKey is UUHLMECQDMEEPM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H35P/c1-17-13-14-19(18(2)16-17)20-12-10-11-15-23(20,9)24(21(3,4)5)22(6,7)8/h10-14,16H,15H2,1-9H3/t23-/m0/s1.
What are the key properties of ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane?
ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane has a molecular weight of 342.51 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane is sourced from PubChem (CID 97170474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).