methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate

C64H43NO10 — CID 122233428

IUPACmethyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(-c3c(C#Cc4ccc(C(=O)OC)cc4)c(C#Cc4ccc(C(=O)OC)cc4)c(-c4ccc(C#Cc5ccc(C(=O)OC)cc5)cc4)n3-c3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C64H43NO10/c1-71-60(66)50-28-14-44(15-29-50)8-6-42-10-24-48(25-11-42)58-56(40-22-46-18-32-52(33-19-46)62(68)73-3)57(41-23-47-20-34-53(35-21-47)63(69)74-4)59(65(58)55-38-36-54(37-39-55)64(70)75-5)49-26-12-43(13-27-49)7-9-45-16-30-51(31-17-45)61(67)72-2/h10-21,24-39H,1-5H3
InChIKeyDEZVWAKZENDLSZ-UHFFFAOYSA-N
MW986.04 g/mol
LogP10.34
Rot. Bonds8

About methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate

methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate (PubChem CID 122233428) has the molecular formula C64H43NO10 and a molecular weight of 986.04 g/mol. Its IUPAC name is methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate
PubChem CID122233428
Molecular FormulaC64H43NO10
Molecular Weight986.04 g/mol
Exact Mass985.29
IUPAC Namemethyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(-c3c(C#Cc4ccc(C(=O)OC)cc4)c(C#Cc4ccc(C(=O)OC)cc4)c(-c4ccc(C#Cc5ccc(C(=O)OC)cc5)cc4)n3-c3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C64H43NO10/c1-71-60(66)50-28-14-44(15-29-50)8-6-42-10-24-48(25-11-42)58-56(40-22-46-18-32-52(33-19-46)62(68)73-3)57(41-23-47-20-34-53(35-21-47)63(69)74-4)59(65(58)55-38-36-54(37-39-55)64(70)75-5)49-26-12-43(13-27-49)7-9-45-16-30-51(31-17-45)61(67)72-2/h10-21,24-39H,1-5H3
InChIKeyDEZVWAKZENDLSZ-UHFFFAOYSA-N
XLogP10.34
TPSA136.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.04
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate 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

methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate
CID 102492554
methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 162416896
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 139125287
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-ethynylbenzoate
CID 640163
dimethyl 9-(4-cyanophenyl)carbazole-3,6-dicarboxylate
CID 146674997

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate (CID 122233428) is methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2ccc(-c3c(C#Cc4ccc(C(=O)OC)cc4)c(C#Cc4ccc(C(=O)OC)cc4)c(-c4ccc(C#Cc5ccc(C(=O)OC)cc5)cc4)n3-c3ccc(C(=O)OC)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate?
The InChIKey is DEZVWAKZENDLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43NO10/c1-71-60(66)50-28-14-44(15-29-50)8-6-42-10-24-48(25-11-42)58-56(40-22-46-18-32-52(33-19-46)62(68)73-3)57(41-23-47-20-34-53(35-21-47)63(69)74-4)59(65(58)55-38-36-54(37-39-55)64(70)75-5)49-26-12-43(13-27-49)7-9-45-16-30-51(31-17-45)61(67)72-2/h10-21,24-39H,1-5H3.
What are the key properties of methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate?
methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate has a molecular weight of 986.04 g/mol, XLogP of 10.34, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 122233428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).