1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate

C60H84O9 — CID 88696802

IUPAC1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1ccc(-c2ccc(C(=O)OCC(CC)CCCC)c(O)c2C(=O)OCC(CC)CCCC)cc1C(=O)OCC(CC)CCCC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H74O9.C12H10/c1-9-17-21-34(13-5)30-54-45(50)40-26-25-38(29-42(40)47(52)56-32-36(15-7)23-19-11-3)39-27-28-41(46(51)55-31-35(14-6)22-18-10-2)44(49)43(39)48(53)57-33-37(16-8)24-20-12-4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h25-29,34-37,49H,9-24,30-33H2,1-8H3;1-10H
InChIKeyPDAQNWZVLCCDRS-UHFFFAOYSA-N
MW949.32 g/mol
LogP15.91
Rot. Bonds30

About 1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate

1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate (PubChem CID 88696802) has the molecular formula C60H84O9 and a molecular weight of 949.32 g/mol. Its IUPAC name is 1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
PubChem CID88696802
Molecular FormulaC60H84O9
Molecular Weight949.32 g/mol
Exact Mass948.61
IUPAC Name1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1ccc(-c2ccc(C(=O)OCC(CC)CCCC)c(O)c2C(=O)OCC(CC)CCCC)cc1C(=O)OCC(CC)CCCC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H74O9.C12H10/c1-9-17-21-34(13-5)30-54-45(50)40-26-25-38(29-42(40)47(52)56-32-36(15-7)23-19-11-3)39-27-28-41(46(51)55-31-35(14-6)22-18-10-2)44(49)43(39)48(53)57-33-37(16-8)24-20-12-4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h25-29,34-37,49H,9-24,30-33H2,1-8H3;1-10H
InChIKeyPDAQNWZVLCCDRS-UHFFFAOYSA-N
XLogP15.91
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.32
LogP ≤ 515.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate with MolForge

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Related Compounds

1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 88696688
1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 88696689
tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855031
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
CID 118478540
ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 54102865
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of 1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate (CID 88696802) is 1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for 1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for 1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate is CCCCC(CC)COC(=O)c1ccc(-c2ccc(C(=O)OCC(CC)CCCC)c(O)c2C(=O)OCC(CC)CCCC)cc1C(=O)OCC(CC)CCCC.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is PDAQNWZVLCCDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74O9.C12H10/c1-9-17-21-34(13-5)30-54-45(50)40-26-25-38(29-42(40)47(52)56-32-36(15-7)23-19-11-3)39-27-28-41(46(51)55-31-35(14-6)22-18-10-2)44(49)43(39)48(53)57-33-37(16-8)24-20-12-4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h25-29,34-37,49H,9-24,30-33H2,1-8H3;1-10H.
What are the key properties of 1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 949.32 g/mol, XLogP of 15.91, 30 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 88696802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).