1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate

C76H116O8S — CID 88696853

IUPAC1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCC)c2S)cc1C(=O)OCCCCCCCCCCCC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C64H106O8S.C12H10/c1-5-9-13-17-21-25-29-33-37-41-49-69-61(65)56-46-45-54(53-58(56)63(67)71-51-43-39-35-31-27-23-19-15-11-7-3)55-47-48-57(62(66)70-50-42-38-34-30-26-22-18-14-10-6-2)59(60(55)73)64(68)72-52-44-40-36-32-28-24-20-16-12-8-4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h45-48,53,73H,5-44,49-52H2,1-4H3;1-10H
InChIKeyZMBAFOGLSGWQLY-UHFFFAOYSA-N
MW1189.82 g/mol
LogP23.31
Rot. Bonds50

About 1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate

1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate (PubChem CID 88696853) has the molecular formula C76H116O8S and a molecular weight of 1189.82 g/mol. Its IUPAC name is 1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate
PubChem CID88696853
Molecular FormulaC76H116O8S
Molecular Weight1189.82 g/mol
Exact Mass1188.84
IUPAC Name1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCC)c2S)cc1C(=O)OCCCCCCCCCCCC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C64H106O8S.C12H10/c1-5-9-13-17-21-25-29-33-37-41-49-69-61(65)56-46-45-54(53-58(56)63(67)71-51-43-39-35-31-27-23-19-15-11-7-3)55-47-48-57(62(66)70-50-42-38-34-30-26-22-18-14-10-6-2)59(60(55)73)64(68)72-52-44-40-36-32-28-24-20-16-12-8-4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h45-48,53,73H,5-44,49-52H2,1-4H3;1-10H
InChIKeyZMBAFOGLSGWQLY-UHFFFAOYSA-N
XLogP23.31
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds50
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.82
LogP ≤ 523.31
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'}, {'alert_name': 'thiol_2', '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
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
6-octoxycarbonyl-2,3-diphenylbenzoic acid
CID 54199601
tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855018
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
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
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate?
The IUPAC name of 1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate (CID 88696853) is 1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate?
The canonical SMILES for 1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate is CCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCC)c2S)cc1C(=O)OCCCCCCCCCCCC.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate?
The InChIKey is ZMBAFOGLSGWQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H106O8S.C12H10/c1-5-9-13-17-21-25-29-33-37-41-49-69-61(65)56-46-45-54(53-58(56)63(67)71-51-43-39-35-31-27-23-19-15-11-7-3)55-47-48-57(62(66)70-50-42-38-34-30-26-22-18-14-10-6-2)59(60(55)73)64(68)72-52-44-40-36-32-28-24-20-16-12-8-4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h45-48,53,73H,5-44,49-52H2,1-4H3;1-10H.
What are the key properties of 1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate?
1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate has a molecular weight of 1189.82 g/mol, XLogP of 23.31, 50 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 88696853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).