4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid

C54H30N2O12 — CID 146507783

IUPAC4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3cc(-c4ccc(C(=O)O)cc4)cc(-c4ccc(C(=O)O)cc4)c3)C5=O)c2)cc1
InChIInChI=1S/C54H30N2O12/c57-47-41-17-19-43-46-44(50(60)56(49(43)59)40-25-37(29-5-13-33(14-6-29)53(65)66)22-38(26-40)30-7-15-34(16-8-30)54(67)68)20-18-42(45(41)46)48(58)55(47)39-23-35(27-1-9-31(10-2-27)51(61)62)21-36(24-39)28-3-11-32(12-4-28)52(63)64/h1-26H,(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeyHFUJNIASVXXECE-UHFFFAOYSA-N
MW898.84 g/mol
LogP9.90
Rot. Bonds10

About 4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid

4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid (PubChem CID 146507783) has the molecular formula C54H30N2O12 and a molecular weight of 898.84 g/mol. Its IUPAC name is 4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid
PubChem CID146507783
Molecular FormulaC54H30N2O12
Molecular Weight898.84 g/mol
Exact Mass898.18
IUPAC Name4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3cc(-c4ccc(C(=O)O)cc4)cc(-c4ccc(C(=O)O)cc4)c3)C5=O)c2)cc1
InChIInChI=1S/C54H30N2O12/c57-47-41-17-19-43-46-44(50(60)56(49(43)59)40-25-37(29-5-13-33(14-6-29)53(65)66)22-38(26-40)30-7-15-34(16-8-30)54(67)68)20-18-42(45(41)46)48(58)55(47)39-23-35(27-1-9-31(10-2-27)51(61)62)21-36(24-39)28-3-11-32(12-4-28)52(63)64/h1-26H,(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeyHFUJNIASVXXECE-UHFFFAOYSA-N
XLogP9.90
TPSA223.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.84
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid with MolForge

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Related Compounds

4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
CID 118136407
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700
4-[13-(4-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
CID 58301299
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
CID 4079543
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171396123
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
4-[3,5-bis(4-hydroxyphenyl)phenyl]benzoic acid
CID 139775356
3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid
CID 1240028

Frequently Asked Questions

What is the IUPAC name of 4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid (CID 146507783) is 4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3cc(-c4ccc(C(=O)O)cc4)cc(-c4ccc(C(=O)O)cc4)c3)C5=O)c2)cc1.
What is the InChIKey of 4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is HFUJNIASVXXECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N2O12/c57-47-41-17-19-43-46-44(50(60)56(49(43)59)40-25-37(29-5-13-33(14-6-29)53(65)66)22-38(26-40)30-7-15-34(16-8-30)54(67)68)20-18-42(45(41)46)48(58)55(47)39-23-35(27-1-9-31(10-2-27)51(61)62)21-36(24-39)28-3-11-32(12-4-28)52(63)64/h1-26H,(H,61,62)(H,63,64)(H,65,66)(H,67,68).
What are the key properties of 4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid has a molecular weight of 898.84 g/mol, XLogP of 9.90, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 146507783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).