[2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite

C47H60O6P2 — CID 130412072

IUPAC[2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite
SMILESCc1ccc(C(C)C)c(OP(OCc2ccccc2OP(Oc2cc(C)ccc2C(C)C)Oc2cc(C)ccc2C(C)C)OC2=CC(C)CC=C2C(C)C)c1
InChIInChI=1S/C47H60O6P2/c1-30(2)39-21-17-34(9)25-44(39)50-54(51-45-26-35(10)18-22-40(45)31(3)4)48-29-38-15-13-14-16-43(38)49-55(52-46-27-36(11)19-23-41(46)32(5)6)53-47-28-37(12)20-24-42(47)33(7)8/h13-17,19-28,30-33,35H,18,29H2,1-12H3
InChIKeyDHIPXBXUNVZHQS-UHFFFAOYSA-N
MW782.94 g/mol
LogP15.09
Rot. Bonds17

About [2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite

[2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite (PubChem CID 130412072) has the molecular formula C47H60O6P2 and a molecular weight of 782.94 g/mol. Its IUPAC name is [2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite.

Molecular Properties

Compound Name[2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite
PubChem CID130412072
Molecular FormulaC47H60O6P2
Molecular Weight782.94 g/mol
Exact Mass782.39
IUPAC Name[2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite
SMILESCc1ccc(C(C)C)c(OP(OCc2ccccc2OP(Oc2cc(C)ccc2C(C)C)Oc2cc(C)ccc2C(C)C)OC2=CC(C)CC=C2C(C)C)c1
InChIInChI=1S/C47H60O6P2/c1-30(2)39-21-17-34(9)25-44(39)50-54(51-45-26-35(10)18-22-40(45)31(3)4)48-29-38-15-13-14-16-43(38)49-55(52-46-27-36(11)19-23-41(46)32(5)6)53-47-28-37(12)20-24-42(47)33(7)8/h13-17,19-28,30-33,35H,18,29H2,1-12H3
InChIKeyDHIPXBXUNVZHQS-UHFFFAOYSA-N
XLogP15.09
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.94
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxymethyl]phenyl] (5-ethyl-2-propan-2-ylphenyl) (5-methyl-2-propan-2-ylphenyl) phosphite
CID 142850621
[3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite
CID 142850589
[1-[2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl] (2-ethyl-5-methylcyclohexa-1,3-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite
CID 89246234
[8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite
CID 58931576
[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 22688609
dichloro-(2,4-dimethylphenoxy)phosphane;dichloro(ethoxy)phosphane;dichloro-(2-ethylphenoxy)phosphane;dichloro-(2-methylphenoxy)phosphane;dichloro-(5-methyl-2-propan-2-ylphenoxy)phosphane;dichloro(phenoxy)phosphane
CID 158217992
2,4-dimethyl-1-propan-2-ylbenzene;[8-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite
CID 142850374
2-(2-methoxyphenyl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 35001550
N-methyl-1-[1-(5-methyl-2-propan-2-ylphenoxy)cyclopropyl]methanamine
CID 114199448
[2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl]methyl bis(2,4-dimethylphenyl) phosphite
CID 139383128
3,5-dimethyl-2-(5-methyl-2-propan-2-ylphenoxy)cyclohexan-1-ol
CID 64750729
4-methyl-2-methylperoxy-1-propan-2-ylbenzene
CID 135233977

Frequently Asked Questions

What is the IUPAC name of [2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite?
The IUPAC name of [2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite (CID 130412072) is [2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite.
What is the SMILES notation for [2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite?
The canonical SMILES for [2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite is Cc1ccc(C(C)C)c(OP(OCc2ccccc2OP(Oc2cc(C)ccc2C(C)C)Oc2cc(C)ccc2C(C)C)OC2=CC(C)CC=C2C(C)C)c1.
What is the InChIKey of [2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite?
The InChIKey is DHIPXBXUNVZHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60O6P2/c1-30(2)39-21-17-34(9)25-44(39)50-54(51-45-26-35(10)18-22-40(45)31(3)4)48-29-38-15-13-14-16-43(38)49-55(52-46-27-36(11)19-23-41(46)32(5)6)53-47-28-37(12)20-24-42(47)33(7)8/h13-17,19-28,30-33,35H,18,29H2,1-12H3.
What are the key properties of [2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite?
[2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite has a molecular weight of 782.94 g/mol, XLogP of 15.09, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite is sourced from PubChem (CID 130412072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).