6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine

C38H53O2P — CID 23454640

IUPAC6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine
SMILESCCCCCC(C)(C)c1cc(C(C)(C)C)c(OP2Oc3ccccc3-c3ccccc32)c(C(C)(C)CCCCC)c1
InChIInChI=1S/C38H53O2P/c1-10-12-18-24-37(6,7)28-26-31(36(3,4)5)35(32(27-28)38(8,9)25-19-13-11-2)40-41-34-23-17-15-21-30(34)29-20-14-16-22-33(29)39-41/h14-17,20-23,26-27H,10-13,18-19,24-25H2,1-9H3
InChIKeyFKPBOCUQLFXTGY-UHFFFAOYSA-N
MW572.81 g/mol
LogP11.78
Rot. Bonds12

About 6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine

6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine (PubChem CID 23454640) has the molecular formula C38H53O2P and a molecular weight of 572.81 g/mol. Its IUPAC name is 6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine.

Molecular Properties

Compound Name6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine
PubChem CID23454640
Molecular FormulaC38H53O2P
Molecular Weight572.81 g/mol
Exact Mass572.38
IUPAC Name6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine
SMILESCCCCCC(C)(C)c1cc(C(C)(C)C)c(OP2Oc3ccccc3-c3ccccc32)c(C(C)(C)CCCCC)c1
InChIInChI=1S/C38H53O2P/c1-10-12-18-24-37(6,7)28-26-31(36(3,4)5)35(32(27-28)38(8,9)25-19-13-11-2)40-41-34-23-17-15-21-30(34)29-20-14-16-22-33(29)39-41/h14-17,20-23,26-27H,10-13,18-19,24-25H2,1-9H3
InChIKeyFKPBOCUQLFXTGY-UHFFFAOYSA-N
XLogP11.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.81
LogP ≤ 511.78
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'}

Analyze 6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine with MolForge

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Related Compounds

6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine
CID 165162022
(2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate
CID 70555095
2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole
CID 14945673
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
6-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3,5-ditert-butylphenoxy)benzo[c][2,1]benzoxaphosphinine;6-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyphenoxy)benzo[c][2,1]benzoxaphosphinine;6-(3-benzo[c][2,1]benzoxaphosphinin-6-yloxyphenoxy)benzo[c][2,1]benzoxaphosphinine;6-(4-benzo[c][2,1]benzoxaphosphinin-6-yloxyphenoxy)benzo[c][2,1]benzoxaphosphinine;2,4-ditert-butyl-6-[2-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenoxy]benzo[c][1,2]benzoxaphosphinine;4-methyl-6-[2-(4-methylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenoxy]benzo[c][1,2]benzoxaphosphinine
CID 160922561
bis[2,4,6-tris(2-methylheptan-2-yl)phenyl]silyloxy-bis[2,4,6-tris(2-methylheptan-2-yl)phenyl]silane
CID 123703052
2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole
CID 56627500
3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine
CID 20673828
1-methyl-2-(2-methylnonan-2-yl)benzene
CID 173398829
3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one
CID 70677959
5-(2-methyloctan-2-yl)-2-naphthalen-1-ylphenol
CID 70513024
(5-heptoxy-2-methylpentan-2-yl)benzene
CID 143912410

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine?
The IUPAC name of 6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine (CID 23454640) is 6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine.
What is the SMILES notation for 6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine?
The canonical SMILES for 6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine is CCCCCC(C)(C)c1cc(C(C)(C)C)c(OP2Oc3ccccc3-c3ccccc32)c(C(C)(C)CCCCC)c1.
What is the InChIKey of 6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine?
The InChIKey is FKPBOCUQLFXTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53O2P/c1-10-12-18-24-37(6,7)28-26-31(36(3,4)5)35(32(27-28)38(8,9)25-19-13-11-2)40-41-34-23-17-15-21-30(34)29-20-14-16-22-33(29)39-41/h14-17,20-23,26-27H,10-13,18-19,24-25H2,1-9H3.
What are the key properties of 6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine?
6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine has a molecular weight of 572.81 g/mol, XLogP of 11.78, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine is sourced from PubChem (CID 23454640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).