2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile

C116H154N8O8 — CID 136798582

IUPAC2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESCCCCCCCCCCOc1cc(-c2c3nc(c(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccc(OC)cc4)c4ccc([nH]4)c(-c4cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c4)c4nc(c(C#Cc5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C116H154N8O8/c1-9-15-21-27-33-39-45-51-75-127-106-81-91(82-107(128-76-52-46-40-34-28-22-16-10-2)115(106)131-79-55-49-43-37-31-25-19-13-5)111-100-69-67-98(121-100)97(66-59-89-57-62-95(125-7)63-58-89)99-68-70-101(122-99)112(103-72-74-105(124-103)114(104-73-71-102(111)123-104)113(94(87-119)88-120)110(93(85-117)86-118)90-60-64-96(126-8)65-61-90)92-83-108(129-77-53-47-41-35-29-23-17-11-3)116(132-80-56-50-44-38-32-26-20-14-6)109(84-92)130-78-54-48-42-36-30-24-18-12-4/h57-58,60-65,67-74,81-84,121,124H,9-56,75-80H2,1-8H3/b98-97-,99-97-,111-100-,111-102-,112-101-,112-103-,114-104+,114-105+
InChIKeyKCUJCGRWFOQZRT-UKBQOVQLSA-N
MW1788.56 g/mol
LogP32.83
Rot. Bonds67

About 2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile

2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (PubChem CID 136798582) has the molecular formula C116H154N8O8 and a molecular weight of 1788.56 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
PubChem CID136798582
Molecular FormulaC116H154N8O8
Molecular Weight1788.56 g/mol
Exact Mass1787.19
IUPAC Name2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESCCCCCCCCCCOc1cc(-c2c3nc(c(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccc(OC)cc4)c4ccc([nH]4)c(-c4cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c4)c4nc(c(C#Cc5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C116H154N8O8/c1-9-15-21-27-33-39-45-51-75-127-106-81-91(82-107(128-76-52-46-40-34-28-22-16-10-2)115(106)131-79-55-49-43-37-31-25-19-13-5)111-100-69-67-98(121-100)97(66-59-89-57-62-95(125-7)63-58-89)99-68-70-101(122-99)112(103-72-74-105(124-103)114(104-73-71-102(111)123-104)113(94(87-119)88-120)110(93(85-117)86-118)90-60-64-96(126-8)65-61-90)92-83-108(129-77-53-47-41-35-29-23-17-11-3)116(132-80-56-50-44-38-32-26-20-14-6)109(84-92)130-78-54-48-42-36-30-24-18-12-4/h57-58,60-65,67-74,81-84,121,124H,9-56,75-80H2,1-8H3/b98-97-,99-97-,111-100-,111-102-,112-101-,112-103-,114-104+,114-105+
InChIKeyKCUJCGRWFOQZRT-UKBQOVQLSA-N
XLogP32.83
TPSA226.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds67
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.56
LogP ≤ 532.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile 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

2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
CID 142714095
5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin
CID 170907192
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 137247156
5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin
CID 136746054
4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137125297
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
CID 137019155
10,15,20-tris(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 11585878
4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
CID 137019153
(Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid
CID 177394832

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (CID 136798582) is 2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is CCCCCCCCCCOc1cc(-c2c3nc(c(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccc(OC)cc4)c4ccc([nH]4)c(-c4cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c4)c4nc(c(C#Cc5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of 2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The InChIKey is KCUJCGRWFOQZRT-UKBQOVQLSA-N. The full InChI is InChI=1S/C116H154N8O8/c1-9-15-21-27-33-39-45-51-75-127-106-81-91(82-107(128-76-52-46-40-34-28-22-16-10-2)115(106)131-79-55-49-43-37-31-25-19-13-5)111-100-69-67-98(121-100)97(66-59-89-57-62-95(125-7)63-58-89)99-68-70-101(122-99)112(103-72-74-105(124-103)114(104-73-71-102(111)123-104)113(94(87-119)88-120)110(93(85-117)86-118)90-60-64-96(126-8)65-61-90)92-83-108(129-77-53-47-41-35-29-23-17-11-3)116(132-80-56-50-44-38-32-26-20-14-6)109(84-92)130-78-54-48-42-36-30-24-18-12-4/h57-58,60-65,67-74,81-84,121,124H,9-56,75-80H2,1-8H3/b98-97-,99-97-,111-100-,111-102-,112-101-,112-103-,114-104+,114-105+.
What are the key properties of 2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile has a molecular weight of 1788.56 g/mol, XLogP of 32.83, 67 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is sourced from PubChem (CID 136798582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).