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

C60H84O9 — CID 88696689

IUPAC1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCC)c(O)c2C(=O)OCCCCCCCC)cc1C(=O)OCCCCCCCC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H74O9.C12H10/c1-5-9-13-17-21-25-33-54-45(50)40-30-29-38(37-42(40)47(52)56-35-27-23-19-15-11-7-3)39-31-32-41(46(51)55-34-26-22-18-14-10-6-2)44(49)43(39)48(53)57-36-28-24-20-16-12-8-4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h29-32,37,49H,5-28,33-36H2,1-4H3;1-10H
InChIKeyZINMQAWSCAGDBO-UHFFFAOYSA-N
MW949.32 g/mol
LogP16.48
Rot. Bonds34

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

1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate (PubChem CID 88696689) has the molecular formula C60H84O9 and a molecular weight of 949.32 g/mol. Its IUPAC name is 1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
PubChem CID88696689
Molecular FormulaC60H84O9
Molecular Weight949.32 g/mol
Exact Mass948.61
IUPAC Name1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCC)c(O)c2C(=O)OCCCCCCCC)cc1C(=O)OCCCCCCCC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H74O9.C12H10/c1-5-9-13-17-21-25-33-54-45(50)40-30-29-38(37-42(40)47(52)56-35-27-23-19-15-11-7-3)39-31-32-41(46(51)55-34-26-22-18-14-10-6-2)44(49)43(39)48(53)57-36-28-24-20-16-12-8-4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h29-32,37,49H,5-28,33-36H2,1-4H3;1-10H
InChIKeyZINMQAWSCAGDBO-UHFFFAOYSA-N
XLogP16.48
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.32
LogP ≤ 516.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 88696688
ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 54102865
1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate
CID 88696853
1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 88696802
tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855018
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
CID 101318453
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
ditridecyl benzene-1,2-dicarboxylate
CID 8379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of 1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate (CID 88696689) is 1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for 1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for 1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate is CCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCC)c(O)c2C(=O)OCCCCCCCC)cc1C(=O)OCCCCCCCC.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is ZINMQAWSCAGDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74O9.C12H10/c1-5-9-13-17-21-25-33-54-45(50)40-30-29-38(37-42(40)47(52)56-35-27-23-19-15-11-7-3)39-31-32-41(46(51)55-34-26-22-18-14-10-6-2)44(49)43(39)48(53)57-36-28-24-20-16-12-8-4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h29-32,37,49H,5-28,33-36H2,1-4H3;1-10H.
What are the key properties of 1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 949.32 g/mol, XLogP of 16.48, 34 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 88696689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).