[bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone

C47H69O9P — CID 161210230

IUPAC[bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone
SMILESCCCCOc1cccc(OCCCC)c1C(=O)P(CC(C)C)(CC(C)C)(C(=O)c1ccc(OC)cc1OC)C(=O)c1c(OCCCC)cccc1OCCCC
InChIInChI=1S/C47H69O9P/c1-11-15-27-53-38-21-19-22-39(54-28-16-12-2)43(38)46(49)57(32-34(5)6,33-35(7)8,45(48)37-26-25-36(51-9)31-42(37)52-10)47(50)44-40(55-29-17-13-3)23-20-24-41(44)56-30-18-14-4/h19-26,31,34-35H,11-18,27-30,32-33H2,1-10H3
InChIKeyUWDFOJNTWAJBQA-UHFFFAOYSA-N
MW809.03 g/mol
LogP12.11
Rot. Bonds28

About [bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone

[bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 161210230) has the molecular formula C47H69O9P and a molecular weight of 809.03 g/mol. Its IUPAC name is [bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone
PubChem CID161210230
Molecular FormulaC47H69O9P
Molecular Weight809.03 g/mol
Exact Mass808.47
IUPAC Name[bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone
SMILESCCCCOc1cccc(OCCCC)c1C(=O)P(CC(C)C)(CC(C)C)(C(=O)c1ccc(OC)cc1OC)C(=O)c1c(OCCCC)cccc1OCCCC
InChIInChI=1S/C47H69O9P/c1-11-15-27-53-38-21-19-22-39(54-28-16-12-2)43(38)46(49)57(32-34(5)6,33-35(7)8,45(48)37-26-25-36(51-9)31-42(37)52-10)47(50)44-40(55-29-17-13-3)23-20-24-41(44)56-30-18-14-4/h19-26,31,34-35H,11-18,27-30,32-33H2,1-10H3
InChIKeyUWDFOJNTWAJBQA-UHFFFAOYSA-N
XLogP12.11
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.03
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone (CID 161210230) is [bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone is CCCCOc1cccc(OCCCC)c1C(=O)P(CC(C)C)(CC(C)C)(C(=O)c1ccc(OC)cc1OC)C(=O)c1c(OCCCC)cccc1OCCCC.
What is the InChIKey of [bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is UWDFOJNTWAJBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H69O9P/c1-11-15-27-53-38-21-19-22-39(54-28-16-12-2)43(38)46(49)57(32-34(5)6,33-35(7)8,45(48)37-26-25-36(51-9)31-42(37)52-10)47(50)44-40(55-29-17-13-3)23-20-24-41(44)56-30-18-14-4/h19-26,31,34-35H,11-18,27-30,32-33H2,1-10H3.
What are the key properties of [bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone?
[bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 809.03 g/mol, XLogP of 12.11, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 161210230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).