4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid

C76H75N13O5 — CID 123456451

IUPAC4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
SMILESCc1cc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)O)cc5)c(OCCCCCCn5cc(-c6cccnc6)nn5)c4)nc3)c(OCCCCCCn3cc(-c4cccnc4)nn3)c2)ccc1-c1ccccc1OCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C76H75N13O5/c1-55-45-58(28-32-65(55)68-22-8-9-23-73(68)92-42-13-5-2-10-39-87-52-70(81-84-87)62-19-16-36-77-48-62)59-29-33-67(74(46-59)93-43-14-6-3-11-40-88-53-71(82-85-88)63-20-17-37-78-49-63)61-31-35-69(80-51-61)60-30-34-66(56-24-26-57(27-25-56)76(90)91)75(47-60)94-44-15-7-4-12-41-89-54-72(83-86-89)64-21-18-38-79-50-64/h8-9,16-38,45-54H,2-7,10-15,39-44H2,1H3,(H,90,91)
InChIKeyATHDLQBOQNGFSF-UHFFFAOYSA-N
MW1250.52 g/mol
LogP16.30
Rot. Bonds33

About 4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid

4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid (PubChem CID 123456451) has the molecular formula C76H75N13O5 and a molecular weight of 1250.52 g/mol. Its IUPAC name is 4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
PubChem CID123456451
Molecular FormulaC76H75N13O5
Molecular Weight1250.52 g/mol
Exact Mass1249.60
IUPAC Name4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
SMILESCc1cc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)O)cc5)c(OCCCCCCn5cc(-c6cccnc6)nn5)c4)nc3)c(OCCCCCCn3cc(-c4cccnc4)nn3)c2)ccc1-c1ccccc1OCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C76H75N13O5/c1-55-45-58(28-32-65(55)68-22-8-9-23-73(68)92-42-13-5-2-10-39-87-52-70(81-84-87)62-19-16-36-77-48-62)59-29-33-67(74(46-59)93-43-14-6-3-11-40-88-53-71(82-85-88)63-20-17-37-78-49-63)61-31-35-69(80-51-61)60-30-34-66(56-24-26-57(27-25-56)76(90)91)75(47-60)94-44-15-7-4-12-41-89-54-72(83-86-89)64-21-18-38-79-50-64/h8-9,16-38,45-54H,2-7,10-15,39-44H2,1H3,(H,90,91)
InChIKeyATHDLQBOQNGFSF-UHFFFAOYSA-N
XLogP16.30
TPSA208.68 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.52
LogP ≤ 516.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]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-[1-[4-Methyl-6-(3-phenoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid
CID 172438984
4-[1-[6-[3-[(4-Methoxyphenyl)methoxy]phenyl]-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 172452313
4-[1-[6-[3-[(2-Methoxyphenyl)methoxy]phenyl]-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 172460796
4-[1-[4-Methyl-6-(3-phenylmethoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid
CID 172462641
4-[1-[6-[3-[(3-Methoxyphenyl)methoxy]phenyl]-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 172466631
1-(4-Hydroxy-2-methylphenyl)-4-(triazol-1-yl)butan-1-one;1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one
CID 69188631
ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate;ethyl 5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylate;5-[7-(trifluoromethyl)isoquinolin-3-yl]-2H-triazole-4-carboxylic acid
CID 162037854
22,22,57,57-Tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone
CID 102475031
rotaxane (S,Smp)-7
CID 156599644
4-[2-[6-(4-Pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
CID 86305814
3-[2-[6-(4-Pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
CID 86305815
4-[[4-[3,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 118534797

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid (CID 123456451) is 4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid is Cc1cc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)O)cc5)c(OCCCCCCn5cc(-c6cccnc6)nn5)c4)nc3)c(OCCCCCCn3cc(-c4cccnc4)nn3)c2)ccc1-c1ccccc1OCCCCCCn1cc(-c2cccnc2)nn1.
What is the InChIKey of 4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid?
The InChIKey is ATHDLQBOQNGFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H75N13O5/c1-55-45-58(28-32-65(55)68-22-8-9-23-73(68)92-42-13-5-2-10-39-87-52-70(81-84-87)62-19-16-36-77-48-62)59-29-33-67(74(46-59)93-43-14-6-3-11-40-88-53-71(82-85-88)63-20-17-37-78-49-63)61-31-35-69(80-51-61)60-30-34-66(56-24-26-57(27-25-56)76(90)91)75(47-60)94-44-15-7-4-12-41-89-54-72(83-86-89)64-21-18-38-79-50-64/h8-9,16-38,45-54H,2-7,10-15,39-44H2,1H3,(H,90,91).
What are the key properties of 4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid?
4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid has a molecular weight of 1250.52 g/mol, XLogP of 16.30, 33 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-[3-methyl-4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]phenyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]-2-pyridinyl]-2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid is sourced from PubChem (CID 123456451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).