bis(4-ethyl-3-hexylphenoxy)-phenylphosphane

C34H47O2P — CID 68634189

IUPACbis(4-ethyl-3-hexylphenoxy)-phenylphosphane
SMILESCCCCCCc1cc(OP(Oc2ccc(CC)c(CCCCCC)c2)c2ccccc2)ccc1CC
InChIInChI=1S/C34H47O2P/c1-5-9-11-14-18-30-26-32(24-22-28(30)7-3)35-37(34-20-16-13-17-21-34)36-33-25-23-29(8-4)31(27-33)19-15-12-10-6-2/h13,16-17,20-27H,5-12,14-15,18-19H2,1-4H3
InChIKeyGEQDDYRJYVSRTD-UHFFFAOYSA-N
MW518.72 g/mol
LogP10.15
Rot. Bonds17

About bis(4-ethyl-3-hexylphenoxy)-phenylphosphane

bis(4-ethyl-3-hexylphenoxy)-phenylphosphane (PubChem CID 68634189) has the molecular formula C34H47O2P and a molecular weight of 518.72 g/mol. Its IUPAC name is bis(4-ethyl-3-hexylphenoxy)-phenylphosphane.

Molecular Properties

Compound Namebis(4-ethyl-3-hexylphenoxy)-phenylphosphane
PubChem CID68634189
Molecular FormulaC34H47O2P
Molecular Weight518.72 g/mol
Exact Mass518.33
IUPAC Namebis(4-ethyl-3-hexylphenoxy)-phenylphosphane
SMILESCCCCCCc1cc(OP(Oc2ccc(CC)c(CCCCCC)c2)c2ccccc2)ccc1CC
InChIInChI=1S/C34H47O2P/c1-5-9-11-14-18-30-26-32(24-22-28(30)7-3)35-37(34-20-16-13-17-21-34)36-33-25-23-29(8-4)31(27-33)19-15-12-10-6-2/h13,16-17,20-27H,5-12,14-15,18-19H2,1-4H3
InChIKeyGEQDDYRJYVSRTD-UHFFFAOYSA-N
XLogP10.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(3-butyl-4-methylphenoxy)-phenylphosphane
CID 68635791
1-ethyl-2-henicosylbenzene
CID 141174443
bis(4-ethyl-3-hexylphenyl)-dihydroxy-phenyl-λ5-phosphane
CID 87421692
1-bromo-2-pentadecyl-4-phenoxybenzene
CID 59297150
2,3-dioctadecylpentacene
CID 91251003
2,3-diheptylanthracene
CID 14089075
(2-nonylphenyl)phosphane;triphenylphosphane
CID 174888217
1,4-dihexadecyl-2-phenoxybenzene
CID 101292199
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of bis(4-ethyl-3-hexylphenoxy)-phenylphosphane?
The IUPAC name of bis(4-ethyl-3-hexylphenoxy)-phenylphosphane (CID 68634189) is bis(4-ethyl-3-hexylphenoxy)-phenylphosphane.
What is the SMILES notation for bis(4-ethyl-3-hexylphenoxy)-phenylphosphane?
The canonical SMILES for bis(4-ethyl-3-hexylphenoxy)-phenylphosphane is CCCCCCc1cc(OP(Oc2ccc(CC)c(CCCCCC)c2)c2ccccc2)ccc1CC.
What is the InChIKey of bis(4-ethyl-3-hexylphenoxy)-phenylphosphane?
The InChIKey is GEQDDYRJYVSRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47O2P/c1-5-9-11-14-18-30-26-32(24-22-28(30)7-3)35-37(34-20-16-13-17-21-34)36-33-25-23-29(8-4)31(27-33)19-15-12-10-6-2/h13,16-17,20-27H,5-12,14-15,18-19H2,1-4H3.
What are the key properties of bis(4-ethyl-3-hexylphenoxy)-phenylphosphane?
bis(4-ethyl-3-hexylphenoxy)-phenylphosphane has a molecular weight of 518.72 g/mol, XLogP of 10.15, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethyl-3-hexylphenoxy)-phenylphosphane is sourced from PubChem (CID 68634189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).