4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid

C50H33N3O7 — CID 163973723

IUPAC4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid
SMILESCC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(=O)O)cc3)=C3/C=C/C(=C(\c4ccc(C(=O)O)cc4)C4=N/C(=C(/c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C3)cc1
InChIInChI=1S/C50H33N3O7/c1-27(54)28-2-4-31(5-3-28)46-40-22-20-38(51-40)44(29-6-12-33(13-7-29)48(55)56)36-18-19-37(26-36)45(30-8-14-34(15-9-30)49(57)58)39-21-23-41(52-39)47(43-25-24-42(46)53-43)32-10-16-35(17-11-32)50(59)60/h2-25,53H,26H2,1H3,(H,55,56)(H,57,58)(H,59,60)/b44-36-,44-38-,45-37-,45-39-,46-40-,46-42-,47-41-,47-43-
InChIKeyXMBXVISDTAFXBI-BGNZNHADSA-N
MW787.83 g/mol
LogP9.73
Rot. Bonds8

About 4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid

4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid (PubChem CID 163973723) has the molecular formula C50H33N3O7 and a molecular weight of 787.83 g/mol. Its IUPAC name is 4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid
PubChem CID163973723
Molecular FormulaC50H33N3O7
Molecular Weight787.83 g/mol
Exact Mass787.23
IUPAC Name4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid
SMILESCC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(=O)O)cc3)=C3/C=C/C(=C(\c4ccc(C(=O)O)cc4)C4=N/C(=C(/c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C3)cc1
InChIInChI=1S/C50H33N3O7/c1-27(54)28-2-4-31(5-3-28)46-40-22-20-38(51-40)44(29-6-12-33(13-7-29)48(55)56)36-18-19-37(26-36)45(30-8-14-34(15-9-30)49(57)58)39-21-23-41(52-39)47(43-25-24-42(46)53-43)32-10-16-35(17-11-32)50(59)60/h2-25,53H,26H2,1H3,(H,55,56)(H,57,58)(H,59,60)/b44-36-,44-38-,45-37-,45-39-,46-40-,46-42-,47-41-,47-43-
InChIKeyXMBXVISDTAFXBI-BGNZNHADSA-N
XLogP9.73
TPSA169.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.83
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid?
The IUPAC name of 4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid (CID 163973723) is 4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid.
What is the SMILES notation for 4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid?
The canonical SMILES for 4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid is CC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(=O)O)cc3)=C3/C=C/C(=C(\c4ccc(C(=O)O)cc4)C4=N/C(=C(/c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C3)cc1.
What is the InChIKey of 4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid?
The InChIKey is XMBXVISDTAFXBI-BGNZNHADSA-N. The full InChI is InChI=1S/C50H33N3O7/c1-27(54)28-2-4-31(5-3-28)46-40-22-20-38(51-40)44(29-6-12-33(13-7-29)48(55)56)36-18-19-37(26-36)45(30-8-14-34(15-9-30)49(57)58)39-21-23-41(52-39)47(43-25-24-42(46)53-43)32-10-16-35(17-11-32)50(59)60/h2-25,53H,26H2,1H3,(H,55,56)(H,57,58)(H,59,60)/b44-36-,44-38-,45-37-,45-39-,46-40-,46-42-,47-41-,47-43-.
What are the key properties of 4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid?
4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid has a molecular weight of 787.83 g/mol, XLogP of 9.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid is sourced from PubChem (CID 163973723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).