[2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite

C54H62O9P2 — CID 58640381

IUPAC[2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite
SMILESCOc1ccc(C(=O)c2ccc(OC)cc2OP(Oc2ccccc2C(C)(C)C)Oc2ccccc2C(C)(C)C)c(OP(Oc2ccccc2C(C)C)Oc2ccccc2C(C)(C)C)c1
InChIInChI=1S/C54H62O9P2/c1-36(2)39-22-14-18-26-45(39)58-64(59-46-27-19-15-23-42(46)52(3,4)5)62-49-34-37(56-12)30-32-40(49)51(55)41-33-31-38(57-13)35-50(41)63-65(60-47-28-20-16-24-43(47)53(6,7)8)61-48-29-21-17-25-44(48)54(9,10)11/h14-36H,1-13H3
InChIKeyFLDJXDNQQGDVEG-UHFFFAOYSA-N
MW917.03 g/mol
LogP15.48
Rot. Bonds17

About [2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite

[2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite (PubChem CID 58640381) has the molecular formula C54H62O9P2 and a molecular weight of 917.03 g/mol. Its IUPAC name is [2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite.

Molecular Properties

Compound Name[2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite
PubChem CID58640381
Molecular FormulaC54H62O9P2
Molecular Weight917.03 g/mol
Exact Mass916.39
IUPAC Name[2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite
SMILESCOc1ccc(C(=O)c2ccc(OC)cc2OP(Oc2ccccc2C(C)(C)C)Oc2ccccc2C(C)(C)C)c(OP(Oc2ccccc2C(C)C)Oc2ccccc2C(C)(C)C)c1
InChIInChI=1S/C54H62O9P2/c1-36(2)39-22-14-18-26-45(39)58-64(59-46-27-19-15-23-42(46)52(3,4)5)62-49-34-37(56-12)30-32-40(49)51(55)41-33-31-38(57-13)35-50(41)63-65(60-47-28-20-16-24-43(47)53(6,7)8)61-48-29-21-17-25-44(48)54(9,10)11/h14-36H,1-13H3
InChIKeyFLDJXDNQQGDVEG-UHFFFAOYSA-N
XLogP15.48
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.03
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-bis(2-methylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] bis(2-methylphenyl) phosphite
CID 58931668
[2-[2-bis(2-methoxyphenoxy)phosphanyloxybenzoyl]-5-methoxyphenyl] bis(2-methoxyphenyl) phosphite
CID 58931610
[2-[2-bis(2-formylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] bis(2-formylphenyl) phosphite
CID 89185095
[2-(2-dipyridin-3-yloxyphosphanyloxybenzoyl)-5-methoxyphenyl] dipyridin-3-yl phosphite
CID 58931598
bis(4-methoxy-2-propan-2-ylphenyl)methanone
CID 139968368
bis(2-acetyl-5-methoxyphenyl) [2-[bis(2-acetyl-5-methoxyphenoxy)phosphanyloxy-dimethylsilyl]phenyl] phosphite
CID 58610847
1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite
CID 142850087
(2-tert-butylphenyl) (2R)-2-(2-methoxyphenyl)propanoate
CID 134922138
bis(2-tert-butylphenyl) (2,5-ditert-butylphenyl) phosphite
CID 54014526
2-tert-butyl-4-methoxybenzenecarboperoxoic acid
CID 87332679
(4-methoxyphenyl)-(2-propan-2-ylphenyl)methanone
CID 23404431
(2-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 43561172

Frequently Asked Questions

What is the IUPAC name of [2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite?
The IUPAC name of [2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite (CID 58640381) is [2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite.
What is the SMILES notation for [2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite?
The canonical SMILES for [2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite is COc1ccc(C(=O)c2ccc(OC)cc2OP(Oc2ccccc2C(C)(C)C)Oc2ccccc2C(C)(C)C)c(OP(Oc2ccccc2C(C)C)Oc2ccccc2C(C)(C)C)c1.
What is the InChIKey of [2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite?
The InChIKey is FLDJXDNQQGDVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62O9P2/c1-36(2)39-22-14-18-26-45(39)58-64(59-46-27-19-15-23-42(46)52(3,4)5)62-49-34-37(56-12)30-32-40(49)51(55)41-33-31-38(57-13)35-50(41)63-65(60-47-28-20-16-24-43(47)53(6,7)8)61-48-29-21-17-25-44(48)54(9,10)11/h14-36H,1-13H3.
What are the key properties of [2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite?
[2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite has a molecular weight of 917.03 g/mol, XLogP of 15.48, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite is sourced from PubChem (CID 58640381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).