5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid

C44H28N2O16 — CID 132838127

IUPAC5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
SMILESNc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)cc(-c2cc(-c3cc(C(=O)O)cc(C(=O)O)c3)c(N)c(-c3cc(C(=O)O)cc(C(=O)O)c3)c2)cc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C44H28N2O16/c45-35-31(19-1-23(37(47)48)9-24(2-19)38(49)50)13-17(14-32(35)20-3-25(39(51)52)10-26(4-20)40(53)54)18-15-33(21-5-27(41(55)56)11-28(6-21)42(57)58)36(46)34(16-18)22-7-29(43(59)60)12-30(8-22)44(61)62/h1-16H,45-46H2,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyRVAKMLRHVWNDGR-UHFFFAOYSA-N
MW840.71 g/mol
LogP6.77
Rot. Bonds13

About 5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid

5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 132838127) has the molecular formula C44H28N2O16 and a molecular weight of 840.71 g/mol. Its IUPAC name is 5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
PubChem CID132838127
Molecular FormulaC44H28N2O16
Molecular Weight840.71 g/mol
Exact Mass840.14
IUPAC Name5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
SMILESNc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)cc(-c2cc(-c3cc(C(=O)O)cc(C(=O)O)c3)c(N)c(-c3cc(C(=O)O)cc(C(=O)O)c3)c2)cc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C44H28N2O16/c45-35-31(19-1-23(37(47)48)9-24(2-19)38(49)50)13-17(14-32(35)20-3-25(39(51)52)10-26(4-20)40(53)54)18-15-33(21-5-27(41(55)56)11-28(6-21)42(57)58)36(46)34(16-18)22-7-29(43(59)60)12-30(8-22)44(61)62/h1-16H,45-46H2,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyRVAKMLRHVWNDGR-UHFFFAOYSA-N
XLogP6.77
TPSA350.44 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.71
LogP ≤ 56.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
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
5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 132581806
5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid
CID 170899747
4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid
CID 144851372
5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid
CID 172907958
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-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
5-(6-amino-2-carboxy-3-pyridinyl)benzene-1,3-dicarboxylic acid
CID 53229622

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 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) is 5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid is Nc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)cc(-c2cc(-c3cc(C(=O)O)cc(C(=O)O)c3)c(N)c(-c3cc(C(=O)O)cc(C(=O)O)c3)c2)cc1-c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is RVAKMLRHVWNDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2O16/c45-35-31(19-1-23(37(47)48)9-24(2-19)38(49)50)13-17(14-32(35)20-3-25(39(51)52)10-26(4-20)40(53)54)18-15-33(21-5-27(41(55)56)11-28(6-21)42(57)58)36(46)34(16-18)22-7-29(43(59)60)12-30(8-22)44(61)62/h1-16H,45-46H2,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid?
5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 840.71 g/mol, XLogP of 6.77, 13 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 132838127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).