[2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite

C50H54O10P2 — CID 167185656

IUPAC[2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite
SMILESCCCCc1cc(OC)cc(-c2cc(OC)ccc2OP(Oc2cccc(C)c2)Oc2cccc(C)c2)c1Op1oc2ccc(OC)cc2c2cc(OC)cc(CCCC)c2o1
InChIInChI=1S/C50H54O10P2/c1-9-11-17-35-27-41(53-7)31-45(43-29-37(51-5)21-23-47(43)57-61(55-39-19-13-15-33(3)25-39)56-40-20-14-16-34(4)26-40)49(35)59-62-58-48-24-22-38(52-6)30-44(48)46-32-42(54-8)28-36(18-12-10-2)50(46)60-62/h13-16,19-32H,9-12,17-18H2,1-8H3
InChIKeyKQCDSKLIGZUMNP-UHFFFAOYSA-N
MW876.92 g/mol
LogP14.90
Rot. Bonds19

About [2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite

[2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite (PubChem CID 167185656) has the molecular formula C50H54O10P2 and a molecular weight of 876.92 g/mol. Its IUPAC name is [2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite.

Molecular Properties

Compound Name[2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite
PubChem CID167185656
Molecular FormulaC50H54O10P2
Molecular Weight876.92 g/mol
Exact Mass876.32
IUPAC Name[2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite
SMILESCCCCc1cc(OC)cc(-c2cc(OC)ccc2OP(Oc2cccc(C)c2)Oc2cccc(C)c2)c1Op1oc2ccc(OC)cc2c2cc(OC)cc(CCCC)c2o1
InChIInChI=1S/C50H54O10P2/c1-9-11-17-35-27-41(53-7)31-45(43-29-37(51-5)21-23-47(43)57-61(55-39-19-13-15-33(3)25-39)56-40-20-14-16-34(4)26-40)49(35)59-62-58-48-24-22-38(52-6)30-44(48)46-32-42(54-8)28-36(18-12-10-2)50(46)60-62/h13-16,19-32H,9-12,17-18H2,1-8H3
InChIKeyKQCDSKLIGZUMNP-UHFFFAOYSA-N
XLogP14.90
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.92
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-butyl-6-(2,5-dimethoxyphenyl)-4-methoxyphenoxy]-dichlorophosphane
CID 126723131
6-[2-[2-(2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxy-3,6-dimethylphenyl]-4-methoxy-3,6-dimethylphenoxy]-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 59931142
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methoxy-3-methylphenyl)-4-methoxy-6-methylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;(2,4-dimethylphenoxy)-[2-(2,4-dimethylphenoxy)phosphanyloxyethoxy]phosphane
CID 91457715
1,2-dibutyl-4-methoxybenzene
CID 153315966
1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 163664325
4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 162740205
(6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol
CID 121387167
[2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] dimethyl phosphite
CID 15123647
bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite
CID 66925886
[3-butyl-1-[3-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane
CID 70956112
2-butyl-4-methoxy-1-(methoxymethoxy)benzene
CID 139851851
[2-tert-butyl-6-[[3-tert-butyl-2-[4,8-ditert-butyl-2,10-bis(hydroxymethyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxyphenyl]methyl]-4-methoxyphenyl] diphenyl phosphite
CID 89365092

Frequently Asked Questions

What is the IUPAC name of [2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite?
The IUPAC name of [2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite (CID 167185656) is [2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite.
What is the SMILES notation for [2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite?
The canonical SMILES for [2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite is CCCCc1cc(OC)cc(-c2cc(OC)ccc2OP(Oc2cccc(C)c2)Oc2cccc(C)c2)c1Op1oc2ccc(OC)cc2c2cc(OC)cc(CCCC)c2o1.
What is the InChIKey of [2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite?
The InChIKey is KQCDSKLIGZUMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54O10P2/c1-9-11-17-35-27-41(53-7)31-45(43-29-37(51-5)21-23-47(43)57-61(55-39-19-13-15-33(3)25-39)56-40-20-14-16-34(4)26-40)49(35)59-62-58-48-24-22-38(52-6)30-44(48)46-32-42(54-8)28-36(18-12-10-2)50(46)60-62/h13-16,19-32H,9-12,17-18H2,1-8H3.
What are the key properties of [2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite?
[2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite has a molecular weight of 876.92 g/mol, XLogP of 14.90, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-butyl-2-(4-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(3-methylphenyl) phosphite is sourced from PubChem (CID 167185656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).