bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate

C151H194O47S3 — CID 161383477

IUPACbis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate
SMILESCCC(O)CCCCOC(=O)c1cc(C(=O)OCCCCC(O)CO)cc(-c2ccc(-c3ccc(-c4cc(C(=O)OCCCCC(O)CO)cc(C(=O)OCCCCC(O)CO)c4)s3)s2)c1.O=C(OCCCCC(O)CO)c1cc(C(=O)OCCCCC(O)CO)cc(-c2ccc(-c3cc(C(=O)OCCCCC(O)CO)cc(C(=O)OCCCCC(O)CO)c3)s2)c1.O=C(OCCCCC(O)CO)c1cc(C(=O)OCCCCC(O)CO)cc(-c2ccc(-c3ccc(-c4ccc(-c5cc(C(=O)OCCCCC(O)CO)cc(C(=O)OCCCCC(O)CO)c5)cc4)cc3)cc2)c1
InChIInChI=1S/C58H70O16.C49H64O15S2.C44H60O16S/c59-35-51(63)9-1-5-25-71-55(67)47-29-45(30-48(33-47)56(68)72-26-6-2-10-52(64)36-60)43-21-17-41(18-22-43)39-13-15-40(16-14-39)42-19-23-44(24-20-42)46-31-49(57(69)73-27-7-3-11-53(65)37-61)34-50(32-46)58(70)74-28-8-4-12-54(66)38-62;1-2-38(53)11-3-7-19-61-46(57)34-23-32(24-35(27-34)47(58)62-20-8-4-12-39(54)29-50)42-15-17-44(65-42)45-18-16-43(66-45)33-25-36(48(59)63-21-9-5-13-40(55)30-51)28-37(26-33)49(60)64-22-10-6-14-41(56)31-52;45-25-35(49)9-1-5-15-57-41(53)31-19-29(20-32(23-31)42(54)58-16-6-2-10-36(50)26-46)39-13-14-40(61-39)30-21-33(43(55)59-17-7-3-11-37(51)27-47)24-34(22-30)44(56)60-18-8-4-12-38(52)28-48/h13-24,29-34,51-54,59-66H,1-12,25-28,35-38H2;15-18,23-28,38-41,50-56H,2-14,19-22,29-31H2,1H3;13-14,19-24,35-38,45-52H,1-12,15-18,25-28H2
InChIKeyVSAJKUXPYUWTLD-UHFFFAOYSA-N
MW2857.37 g/mol
LogP17.83
Rot. Bonds93

About bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate

bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate (PubChem CID 161383477) has the molecular formula C151H194O47S3 and a molecular weight of 2857.37 g/mol. Its IUPAC name is bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate
PubChem CID161383477
Molecular FormulaC151H194O47S3
Molecular Weight2857.37 g/mol
Exact Mass2855.20
IUPAC Namebis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate
SMILESCCC(O)CCCCOC(=O)c1cc(C(=O)OCCCCC(O)CO)cc(-c2ccc(-c3ccc(-c4cc(C(=O)OCCCCC(O)CO)cc(C(=O)OCCCCC(O)CO)c4)s3)s2)c1.O=C(OCCCCC(O)CO)c1cc(C(=O)OCCCCC(O)CO)cc(-c2ccc(-c3cc(C(=O)OCCCCC(O)CO)cc(C(=O)OCCCCC(O)CO)c3)s2)c1.O=C(OCCCCC(O)CO)c1cc(C(=O)OCCCCC(O)CO)cc(-c2ccc(-c3ccc(-c4ccc(-c5cc(C(=O)OCCCCC(O)CO)cc(C(=O)OCCCCC(O)CO)c5)cc4)cc3)cc2)c1
InChIInChI=1S/C58H70O16.C49H64O15S2.C44H60O16S/c59-35-51(63)9-1-5-25-71-55(67)47-29-45(30-48(33-47)56(68)72-26-6-2-10-52(64)36-60)43-21-17-41(18-22-43)39-13-15-40(16-14-39)42-19-23-44(24-20-42)46-31-49(57(69)73-27-7-3-11-53(65)37-61)34-50(32-46)58(70)74-28-8-4-12-54(66)38-62;1-2-38(53)11-3-7-19-61-46(57)34-23-32(24-35(27-34)47(58)62-20-8-4-12-39(54)29-50)42-15-17-44(65-42)45-18-16-43(66-45)33-25-36(48(59)63-21-9-5-13-40(55)30-51)28-37(26-33)49(60)64-22-10-6-14-41(56)31-52;45-25-35(49)9-1-5-15-57-41(53)31-19-29(20-32(23-31)42(54)58-16-6-2-10-36(50)26-46)39-13-14-40(61-39)30-21-33(43(55)59-17-7-3-11-37(51)27-47)24-34(22-30)44(56)60-18-8-4-12-38(52)28-48/h13-24,29-34,51-54,59-66H,1-12,25-28,35-38H2;15-18,23-28,38-41,50-56H,2-14,19-22,29-31H2,1H3;13-14,19-24,35-38,45-52H,1-12,15-18,25-28H2
InChIKeyVSAJKUXPYUWTLD-UHFFFAOYSA-N
XLogP17.83
TPSA780.89 Ų
H-Bond Donors23
H-Bond Acceptors50
Rotatable Bonds93
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002857.37
LogP ≤ 517.83
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

3-O-hex-5-enyl 1-O-propyl 5-[5-[3,5-bis(hex-5-enoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate
CID 129018679
5,6-dihydroxyhexyl 4-nitrobenzoate
CID 66963504
3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate
CID 129018683
bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate
CID 175223027
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate
CID 58935184
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
3-hydroxypentyl 4-aminobenzoate
CID 142742949
dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate
CID 101074650
octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
CID 141363618

Frequently Asked Questions

What is the IUPAC name of bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate?
The IUPAC name of bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate (CID 161383477) is bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate is CCC(O)CCCCOC(=O)c1cc(C(=O)OCCCCC(O)CO)cc(-c2ccc(-c3ccc(-c4cc(C(=O)OCCCCC(O)CO)cc(C(=O)OCCCCC(O)CO)c4)s3)s2)c1.O=C(OCCCCC(O)CO)c1cc(C(=O)OCCCCC(O)CO)cc(-c2ccc(-c3cc(C(=O)OCCCCC(O)CO)cc(C(=O)OCCCCC(O)CO)c3)s2)c1.O=C(OCCCCC(O)CO)c1cc(C(=O)OCCCCC(O)CO)cc(-c2ccc(-c3ccc(-c4ccc(-c5cc(C(=O)OCCCCC(O)CO)cc(C(=O)OCCCCC(O)CO)c5)cc4)cc3)cc2)c1.
What is the InChIKey of bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is VSAJKUXPYUWTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70O16.C49H64O15S2.C44H60O16S/c59-35-51(63)9-1-5-25-71-55(67)47-29-45(30-48(33-47)56(68)72-26-6-2-10-52(64)36-60)43-21-17-41(18-22-43)39-13-15-40(16-14-39)42-19-23-44(24-20-42)46-31-49(57(69)73-27-7-3-11-53(65)37-61)34-50(32-46)58(70)74-28-8-4-12-54(66)38-62;1-2-38(53)11-3-7-19-61-46(57)34-23-32(24-35(27-34)47(58)62-20-8-4-12-39(54)29-50)42-15-17-44(65-42)45-18-16-43(66-45)33-25-36(48(59)63-21-9-5-13-40(55)30-51)28-37(26-33)49(60)64-22-10-6-14-41(56)31-52;45-25-35(49)9-1-5-15-57-41(53)31-19-29(20-32(23-31)42(54)58-16-6-2-10-36(50)26-46)39-13-14-40(61-39)30-21-33(43(55)59-17-7-3-11-37(51)27-47)24-34(22-30)44(56)60-18-8-4-12-38(52)28-48/h13-24,29-34,51-54,59-66H,1-12,25-28,35-38H2;15-18,23-28,38-41,50-56H,2-14,19-22,29-31H2,1H3;13-14,19-24,35-38,45-52H,1-12,15-18,25-28H2.
What are the key properties of bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate?
bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 2857.37 g/mol, XLogP of 17.83, 93 rotatable bonds, 23 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,6-dihydroxyhexyl) 5-[4-[4-[4-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(5,6-dihydroxyhexyl) 5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]benzene-1,3-dicarboxylate;3-O-(5,6-dihydroxyhexyl) 1-O-(5-hydroxyheptyl) 5-[5-[5-[3,5-bis(5,6-dihydroxyhexoxycarbonyl)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 161383477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).