methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate

C98H88O4Si2 — CID 177461555

IUPACmethyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate
SMILESCCCCCCC#Cc1cc(-c2ccc(C#Cc3ccc4c(c3)C3c5ccccc5C4C4c5ccccc5C3c3cc(C#Cc5ccc(-c6cc(C#CCCCCCC)cc(-c7ccc(C#C[Si](C)(C)C)cc7)c6C(=O)OC)cc5)ccc34)cc2)c(C(=O)OC)c(-c2ccc(C#C[Si](C)(C)C)cc2)c1
InChIInChI=1S/C98H88O4Si2/c1-11-13-15-17-19-21-27-73-63-85(95(97(99)101-3)87(65-73)77-51-41-69(42-52-77)57-59-103(5,6)7)75-47-37-67(38-48-75)33-35-71-45-55-83-89(61-71)93-81-31-25-23-29-79(81)91(83)92-80-30-24-26-32-82(80)94(93)90-62-72(46-56-84(90)92)36-34-68-39-49-76(50-40-68)86-64-74(28-22-20-18-16-14-12-2)66-88(96(86)98(100)102-4)78-53-43-70(44-54-78)58-60-104(8,9)10/h23-26,29-32,37-56,61-66,91-94H,11-20H2,1-10H3
InChIKeyGJAMMZUJYCVRIP-UHFFFAOYSA-N
MW1385.95 g/mol
LogP22.70
Rot. Bonds14

About methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate

methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate (PubChem CID 177461555) has the molecular formula C98H88O4Si2 and a molecular weight of 1385.95 g/mol. Its IUPAC name is methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate
PubChem CID177461555
Molecular FormulaC98H88O4Si2
Molecular Weight1385.95 g/mol
Exact Mass1384.62
IUPAC Namemethyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate
SMILESCCCCCCC#Cc1cc(-c2ccc(C#Cc3ccc4c(c3)C3c5ccccc5C4C4c5ccccc5C3c3cc(C#Cc5ccc(-c6cc(C#CCCCCCC)cc(-c7ccc(C#C[Si](C)(C)C)cc7)c6C(=O)OC)cc5)ccc34)cc2)c(C(=O)OC)c(-c2ccc(C#C[Si](C)(C)C)cc2)c1
InChIInChI=1S/C98H88O4Si2/c1-11-13-15-17-19-21-27-73-63-85(95(97(99)101-3)87(65-73)77-51-41-69(42-52-77)57-59-103(5,6)7)75-47-37-67(38-48-75)33-35-71-45-55-83-89(61-71)93-81-31-25-23-29-79(81)91(83)92-80-30-24-26-32-82(80)94(93)90-62-72(46-56-84(90)92)36-34-68-39-49-76(50-40-68)86-64-74(28-22-20-18-16-14-12-2)66-88(96(86)98(100)102-4)78-53-43-70(44-54-78)58-60-104(8,9)10/h23-26,29-32,37-56,61-66,91-94H,11-20H2,1-10H3
InChIKeyGJAMMZUJYCVRIP-UHFFFAOYSA-N
XLogP22.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001385.95
LogP ≤ 522.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate?
The IUPAC name of methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate (CID 177461555) is methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate is CCCCCCC#Cc1cc(-c2ccc(C#Cc3ccc4c(c3)C3c5ccccc5C4C4c5ccccc5C3c3cc(C#Cc5ccc(-c6cc(C#CCCCCCC)cc(-c7ccc(C#C[Si](C)(C)C)cc7)c6C(=O)OC)cc5)ccc34)cc2)c(C(=O)OC)c(-c2ccc(C#C[Si](C)(C)C)cc2)c1.
What is the InChIKey of methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate?
The InChIKey is GJAMMZUJYCVRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H88O4Si2/c1-11-13-15-17-19-21-27-73-63-85(95(97(99)101-3)87(65-73)77-51-41-69(42-52-77)57-59-103(5,6)7)75-47-37-67(38-48-75)33-35-71-45-55-83-89(61-71)93-81-31-25-23-29-79(81)91(83)92-80-30-24-26-32-82(80)94(93)90-62-72(46-56-84(90)92)36-34-68-39-49-76(50-40-68)86-64-74(28-22-20-18-16-14-12-2)66-88(96(86)98(100)102-4)78-53-43-70(44-54-78)58-60-104(8,9)10/h23-26,29-32,37-56,61-66,91-94H,11-20H2,1-10H3.
What are the key properties of methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate?
methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate has a molecular weight of 1385.95 g/mol, XLogP of 22.70, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate is sourced from PubChem (CID 177461555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).