4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid

C70H76N2O6S2 — CID 71566806

IUPAC4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc(s4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(OCCCCCCCCCCCC)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C70H76N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-47-77-55-35-31-51(32-36-55)67-59-41-39-57(71-59)65(49-23-27-53(28-24-49)69(73)74)61-43-44-62(79-61)66(50-25-29-54(30-26-50)70(75)76)58-40-42-60(72-58)68(64-46-45-63(67)80-64)52-33-37-56(38-34-52)78-48-22-20-18-16-14-12-10-8-6-4-2/h23-46H,3-22,47-48H2,1-2H3,(H,73,74)(H,75,76)/b65-57-,65-61-,66-58-,66-62-,67-59-,67-63-,68-60-,68-64-
InChIKeySKAOTOZDRUGPKI-PCEGIUQCSA-N
MW1105.52 g/mol
LogP20.79
Rot. Bonds30

About 4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid

4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid (PubChem CID 71566806) has the molecular formula C70H76N2O6S2 and a molecular weight of 1105.52 g/mol. Its IUPAC name is 4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid
PubChem CID71566806
Molecular FormulaC70H76N2O6S2
Molecular Weight1105.52 g/mol
Exact Mass1104.51
IUPAC Name4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc(s4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(OCCCCCCCCCCCC)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C70H76N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-47-77-55-35-31-51(32-36-55)67-59-41-39-57(71-59)65(49-23-27-53(28-24-49)69(73)74)61-43-44-62(79-61)66(50-25-29-54(30-26-50)70(75)76)58-40-42-60(72-58)68(64-46-45-63(67)80-64)52-33-37-56(38-34-52)78-48-22-20-18-16-14-12-10-8-6-4-2/h23-46H,3-22,47-48H2,1-2H3,(H,73,74)(H,75,76)/b65-57-,65-61-,66-58-,66-62-,67-59-,67-63-,68-60-,68-64-
InChIKeySKAOTOZDRUGPKI-PCEGIUQCSA-N
XLogP20.79
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.52
LogP ≤ 520.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid with MolForge

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Related Compounds

4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol
CID 11228580
ethane;4-octoxybenzoic acid
CID 144740890
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554

Frequently Asked Questions

What is the IUPAC name of 4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid?
The IUPAC name of 4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid (CID 71566806) is 4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid.
What is the SMILES notation for 4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid?
The canonical SMILES for 4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid is CCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc(s4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(OCCCCCCCCCCCC)cc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid?
The InChIKey is SKAOTOZDRUGPKI-PCEGIUQCSA-N. The full InChI is InChI=1S/C70H76N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-47-77-55-35-31-51(32-36-55)67-59-41-39-57(71-59)65(49-23-27-53(28-24-49)69(73)74)61-43-44-62(79-61)66(50-25-29-54(30-26-50)70(75)76)58-40-42-60(72-58)68(64-46-45-63(67)80-64)52-33-37-56(38-34-52)78-48-22-20-18-16-14-12-10-8-6-4-2/h23-46H,3-22,47-48H2,1-2H3,(H,73,74)(H,75,76)/b65-57-,65-61-,66-58-,66-62-,67-59-,67-63-,68-60-,68-64-.
What are the key properties of 4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid?
4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid has a molecular weight of 1105.52 g/mol, XLogP of 20.79, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid is sourced from PubChem (CID 71566806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).