4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid

C48H26O8 — CID 132916145

IUPAC4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c3ccc4c(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)c5ccc6ccc2c2c6c5c4c32)cc1
InChIInChI=1S/C48H26O8/c49-45(50)28-9-1-23(2-10-28)36-32-19-17-27-18-20-33-37(24-3-11-29(12-4-24)46(51)52)39(26-7-15-31(16-8-26)48(55)56)35-22-21-34(43-41(32)40(27)42(33)44(35)43)38(36)25-5-13-30(14-6-25)47(53)54/h1-22H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKeyOKDMLNVELVQDMU-UHFFFAOYSA-N
MW730.73 g/mol
LogP11.23
Rot. Bonds8

About 4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid

4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid (PubChem CID 132916145) has the molecular formula C48H26O8 and a molecular weight of 730.73 g/mol. Its IUPAC name is 4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid.

Molecular Properties

Compound Name4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid
PubChem CID132916145
Molecular FormulaC48H26O8
Molecular Weight730.73 g/mol
Exact Mass730.16
IUPAC Name4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c3ccc4c(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)c5ccc6ccc2c2c6c5c4c32)cc1
InChIInChI=1S/C48H26O8/c49-45(50)28-9-1-23(2-10-28)36-32-19-17-27-18-20-33-37(24-3-11-29(12-4-24)46(51)52)39(26-7-15-31(16-8-26)48(55)56)35-22-21-34(43-41(32)40(27)42(33)44(35)43)38(36)25-5-13-30(14-6-25)47(53)54/h1-22H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKeyOKDMLNVELVQDMU-UHFFFAOYSA-N
XLogP11.23
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.73
LogP ≤ 511.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid
CID 101494786
terephthalic acid
CID 160582437
4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid
CID 122386129
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
CID 139147300
potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride
CID 175062872
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
potassium;terephthalic acid;hydroxide
CID 157415014
zinc;oxygen(2-);terephthalic acid
CID 68542267

Frequently Asked Questions

What is the IUPAC name of 4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid?
The IUPAC name of 4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid (CID 132916145) is 4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid.
What is the SMILES notation for 4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid?
The canonical SMILES for 4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid is O=C(O)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c3ccc4c(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)c5ccc6ccc2c2c6c5c4c32)cc1.
What is the InChIKey of 4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid?
The InChIKey is OKDMLNVELVQDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26O8/c49-45(50)28-9-1-23(2-10-28)36-32-19-17-27-18-20-33-37(24-3-11-29(12-4-24)46(51)52)39(26-7-15-31(16-8-26)48(55)56)35-22-21-34(43-41(32)40(27)42(33)44(35)43)38(36)25-5-13-30(14-6-25)47(53)54/h1-22H,(H,49,50)(H,51,52)(H,53,54)(H,55,56).
What are the key properties of 4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid?
4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid has a molecular weight of 730.73 g/mol, XLogP of 11.23, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,8,9-tris(4-carboxyphenyl)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaenyl]benzoic acid is sourced from PubChem (CID 132916145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).