2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate

C75H89O12P3 — CID 90093706

IUPAC2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate
SMILESCCC(COC(=O)CCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C)(COC(=O)CCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C)COC(=O)CCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C75H89O12P3/c1-20-75(39-85-60(76)21-24-88(69(79)63-48(8)27-42(2)28-49(63)9)70(80)64-50(10)29-43(3)30-51(64)11,40-86-61(77)22-25-89(71(81)65-52(12)31-44(4)32-53(65)13)72(82)66-54(14)33-45(5)34-55(66)15)41-87-62(78)23-26-90(73(83)67-56(16)35-46(6)36-57(67)17)74(84)68-58(18)37-47(7)38-59(68)19/h27-38H,20-26,39-41H2,1-19H3
InChIKeyOIEGTUJXAMGQCR-UHFFFAOYSA-N
MW1275.45 g/mol
LogP17.22
Rot. Bonds28

About 2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate

2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate (PubChem CID 90093706) has the molecular formula C75H89O12P3 and a molecular weight of 1275.45 g/mol. Its IUPAC name is 2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate.

Molecular Properties

Compound Name2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate
PubChem CID90093706
Molecular FormulaC75H89O12P3
Molecular Weight1275.45 g/mol
Exact Mass1274.56
IUPAC Name2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate
SMILESCCC(COC(=O)CCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C)(COC(=O)CCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C)COC(=O)CCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C75H89O12P3/c1-20-75(39-85-60(76)21-24-88(69(79)63-48(8)27-42(2)28-49(63)9)70(80)64-50(10)29-43(3)30-51(64)11,40-86-61(77)22-25-89(71(81)65-52(12)31-44(4)32-53(65)13)72(82)66-54(14)33-45(5)34-55(66)15)41-87-62(78)23-26-90(73(83)67-56(16)35-46(6)36-57(67)17)74(84)68-58(18)37-47(7)38-59(68)19/h27-38H,20-26,39-41H2,1-19H3
InChIKeyOIEGTUJXAMGQCR-UHFFFAOYSA-N
XLogP17.22
TPSA181.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.45
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate?
The IUPAC name of 2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate (CID 90093706) is 2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate.
What is the SMILES notation for 2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate?
The canonical SMILES for 2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate is CCC(COC(=O)CCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C)(COC(=O)CCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C)COC(=O)CCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate?
The InChIKey is OIEGTUJXAMGQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H89O12P3/c1-20-75(39-85-60(76)21-24-88(69(79)63-48(8)27-42(2)28-49(63)9)70(80)64-50(10)29-43(3)30-51(64)11,40-86-61(77)22-25-89(71(81)65-52(12)31-44(4)32-53(65)13)72(82)66-54(14)33-45(5)34-55(66)15)41-87-62(78)23-26-90(73(83)67-56(16)35-46(6)36-57(67)17)74(84)68-58(18)37-47(7)38-59(68)19/h27-38H,20-26,39-41H2,1-19H3.
What are the key properties of 2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate?
2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate has a molecular weight of 1275.45 g/mol, XLogP of 17.22, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate is sourced from PubChem (CID 90093706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).