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

C64H92O9 — CID 88696688

IUPAC1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCCC)c(O)c2C(=O)OCCCCCCCCC)cc1C(=O)OCCCCCCCCC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C52H82O9.C12H10/c1-5-9-13-17-21-25-29-37-58-49(54)44-34-33-42(41-46(44)51(56)60-39-31-27-23-19-15-11-7-3)43-35-36-45(50(55)59-38-30-26-22-18-14-10-6-2)48(53)47(43)52(57)61-40-32-28-24-20-16-12-8-4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h33-36,41,53H,5-32,37-40H2,1-4H3;1-10H
InChIKeyULPXKAILOHCMBT-UHFFFAOYSA-N
MW1005.43 g/mol
LogP18.04
Rot. Bonds38

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

1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate (PubChem CID 88696688) has the molecular formula C64H92O9 and a molecular weight of 1005.43 g/mol. Its IUPAC name is 1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
PubChem CID88696688
Molecular FormulaC64H92O9
Molecular Weight1005.43 g/mol
Exact Mass1004.67
IUPAC Name1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCCC)c(O)c2C(=O)OCCCCCCCCC)cc1C(=O)OCCCCCCCCC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C52H82O9.C12H10/c1-5-9-13-17-21-25-29-37-58-49(54)44-34-33-42(41-46(44)51(56)60-39-31-27-23-19-15-11-7-3)43-35-36-45(50(55)59-38-30-26-22-18-14-10-6-2)48(53)47(43)52(57)61-40-32-28-24-20-16-12-8-4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h33-36,41,53H,5-32,37-40H2,1-4H3;1-10H
InChIKeyULPXKAILOHCMBT-UHFFFAOYSA-N
XLogP18.04
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.43
LogP ≤ 518.04
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;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 88696689
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;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of 1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate (CID 88696688) is 1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for 1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for 1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate is CCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCCC)c(O)c2C(=O)OCCCCCCCCC)cc1C(=O)OCCCCCCCCC.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is ULPXKAILOHCMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82O9.C12H10/c1-5-9-13-17-21-25-29-37-58-49(54)44-34-33-42(41-46(44)51(56)60-39-31-27-23-19-15-11-7-3)43-35-36-45(50(55)59-38-30-26-22-18-14-10-6-2)48(53)47(43)52(57)61-40-32-28-24-20-16-12-8-4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h33-36,41,53H,5-32,37-40H2,1-4H3;1-10H.
What are the key properties of 1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate?
1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 1005.43 g/mol, XLogP of 18.04, 38 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 88696688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).