[2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane

C43H42O3P2 — CID 70947694

IUPAC[2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane
SMILESCc1cc(C)c(CP(Oc2ccccc2C)Oc2ccccc2C)c(-c2cc(C)cc(C)c2OP(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C43H42O3P2/c1-30-25-34(5)40(29-47(44-41-23-15-13-17-32(41)3)45-42-24-16-14-18-33(42)4)38(27-30)39-28-31(2)26-35(6)43(39)46-48(36-19-9-7-10-20-36)37-21-11-8-12-22-37/h7-28H,29H2,1-6H3
InChIKeyCRFWMCUNLGCKAS-UHFFFAOYSA-N
MW668.75 g/mol
LogP11.60
Rot. Bonds11

About [2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane

[2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane (PubChem CID 70947694) has the molecular formula C43H42O3P2 and a molecular weight of 668.75 g/mol. Its IUPAC name is [2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane.

Molecular Properties

Compound Name[2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane
PubChem CID70947694
Molecular FormulaC43H42O3P2
Molecular Weight668.75 g/mol
Exact Mass668.26
IUPAC Name[2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane
SMILESCc1cc(C)c(CP(Oc2ccccc2C)Oc2ccccc2C)c(-c2cc(C)cc(C)c2OP(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C43H42O3P2/c1-30-25-34(5)40(29-47(44-41-23-15-13-17-32(41)3)45-42-24-16-14-18-33(42)4)38(27-30)39-28-31(2)26-35(6)43(39)46-48(36-19-9-7-10-20-36)37-21-11-8-12-22-37/h7-28H,29H2,1-6H3
InChIKeyCRFWMCUNLGCKAS-UHFFFAOYSA-N
XLogP11.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[hydroxy-(2-methylphenoxy)phosphanyl]oxy-3,5-dimethylphenyl]-4,6-dimethylphenyl] bis(2-methylphenyl) phosphite
CID 142925485
[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyphenyl)phenoxy]-diphenylphosphane;[2-(2-diphenylphosphanyloxy-3,5-dimethylphenyl)-4,6-dimethylphenyl] bis(2-methylphenyl) phosphite;[2-(2-diphenylphosphanyloxy-3,4,6-trimethylphenyl)-3,5,6-trimethylphenyl] bis(2-methylphenyl) phosphite
CID 159576556
[6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane
CID 139252800
methoxy-(2-methylphenoxy)-phenylphosphane
CID 174536732
bis(2-methylphenoxy)-[(2-prop-2-ynylphenyl)methyl]phosphane
CID 142544268
lithium phenoxy-[(2,4,6-trimethylphenyl)methyl]phosphinite
CID 160891413
tris(2-methylphenyl) phosphite dichloride
CID 23333528
diphenyl (2,4,6-trimethylphenyl) phosphite
CID 23454654
(3-methylphenyl)-phenoxy-phenylphosphane
CID 145412543
bis[2,4-dimethyl-6-(2-methylpentan-2-yl)phenoxy]-phenylphosphane
CID 139716046
diphenyl-[9-(2,4,6-trimethylphenyl)nonyl]phosphane;hydrate
CID 172851260
(2,6-dimethylphenyl)methyl-diphenylphosphane
CID 130461808

Frequently Asked Questions

What is the IUPAC name of [2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane?
The IUPAC name of [2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane (CID 70947694) is [2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane.
What is the SMILES notation for [2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane?
The canonical SMILES for [2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane is Cc1cc(C)c(CP(Oc2ccccc2C)Oc2ccccc2C)c(-c2cc(C)cc(C)c2OP(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane?
The InChIKey is CRFWMCUNLGCKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42O3P2/c1-30-25-34(5)40(29-47(44-41-23-15-13-17-32(41)3)45-42-24-16-14-18-33(42)4)38(27-30)39-28-31(2)26-35(6)43(39)46-48(36-19-9-7-10-20-36)37-21-11-8-12-22-37/h7-28H,29H2,1-6H3.
What are the key properties of [2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane?
[2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane has a molecular weight of 668.75 g/mol, XLogP of 11.60, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[bis(2-methylphenoxy)phosphanylmethyl]-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-diphenylphosphane is sourced from PubChem (CID 70947694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).