5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid

C72H42O24 — CID 102363703

IUPAC5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2cc(-c3cc(C(=O)O)cc(C(=O)O)c3)cc(-c3cc(-c4cc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc(-c5cc(C(=O)O)cc(C(=O)O)c5)c4)cc(-c4cc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc(-c5cc(C(=O)O)cc(C(=O)O)c5)c4)c3)c2)c1
InChIInChI=1S/C72H42O24/c73-61(74)49-13-43(14-50(25-49)62(75)76)37-4-34(5-38(10-37)44-15-51(63(77)78)26-52(16-44)64(79)80)31-1-32(35-6-39(45-17-53(65(81)82)27-54(18-45)66(83)84)11-40(7-35)46-19-55(67(85)86)28-56(20-46)68(87)88)3-33(2-31)36-8-41(47-21-57(69(89)90)29-58(22-47)70(91)92)12-42(9-36)48-23-59(71(93)94)30-60(24-48)72(95)96/h1-30H,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)
InChIKeyBOOXYQWQWAMQIG-UHFFFAOYSA-N
MW1291.10 g/mol
LogP13.07
Rot. Bonds21

About 5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid

5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 102363703) has the molecular formula C72H42O24 and a molecular weight of 1291.10 g/mol. Its IUPAC name is 5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
PubChem CID102363703
Molecular FormulaC72H42O24
Molecular Weight1291.10 g/mol
Exact Mass1290.21
IUPAC Name5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2cc(-c3cc(C(=O)O)cc(C(=O)O)c3)cc(-c3cc(-c4cc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc(-c5cc(C(=O)O)cc(C(=O)O)c5)c4)cc(-c4cc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc(-c5cc(C(=O)O)cc(C(=O)O)c5)c4)c3)c2)c1
InChIInChI=1S/C72H42O24/c73-61(74)49-13-43(14-50(25-49)62(75)76)37-4-34(5-38(10-37)44-15-51(63(77)78)26-52(16-44)64(79)80)31-1-32(35-6-39(45-17-53(65(81)82)27-54(18-45)66(83)84)11-40(7-35)46-19-55(67(85)86)28-56(20-46)68(87)88)3-33(2-31)36-8-41(47-21-57(69(89)90)29-58(22-47)70(91)92)12-42(9-36)48-23-59(71(93)94)30-60(24-48)72(95)96/h1-30H,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)
InChIKeyBOOXYQWQWAMQIG-UHFFFAOYSA-N
XLogP13.07
TPSA447.60 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001291.10
LogP ≤ 513.07
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160
5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid
CID 118103007
5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 132838127

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid (CID 102363703) is 5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2cc(-c3cc(C(=O)O)cc(C(=O)O)c3)cc(-c3cc(-c4cc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc(-c5cc(C(=O)O)cc(C(=O)O)c5)c4)cc(-c4cc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc(-c5cc(C(=O)O)cc(C(=O)O)c5)c4)c3)c2)c1.
What is the InChIKey of 5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is BOOXYQWQWAMQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42O24/c73-61(74)49-13-43(14-50(25-49)62(75)76)37-4-34(5-38(10-37)44-15-51(63(77)78)26-52(16-44)64(79)80)31-1-32(35-6-39(45-17-53(65(81)82)27-54(18-45)66(83)84)11-40(7-35)46-19-55(67(85)86)28-56(20-46)68(87)88)3-33(2-31)36-8-41(47-21-57(69(89)90)29-58(22-47)70(91)92)12-42(9-36)48-23-59(71(93)94)30-60(24-48)72(95)96/h1-30H,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96).
What are the key properties of 5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid?
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 1291.10 g/mol, XLogP of 13.07, 21 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 102363703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).