N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine

C71H71N7Si — CID 135456807

IUPACN-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine
SMILESCCN(CC)/N=N/c1cc(C#Cc2ccc(-c3c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c(-c5ccc(C#C[Si](C)(C)C)cc5)c5nc(c(-c6c(C)cc(C)cc6C)c6ccc3[nH]6)C=C5)C=C4)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C71H71N7Si/c1-15-78(16-2)77-76-56-42-52(41-55(43-56)71(9,10)11)18-17-50-19-23-53(24-20-50)67-57-27-31-61(72-57)69(65-46(5)37-44(3)38-47(65)6)63-33-29-59(74-63)68(54-25-21-51(22-26-54)35-36-79(12,13)14)60-30-34-64(75-60)70(62-32-28-58(67)73-62)66-48(7)39-45(4)40-49(66)8/h19-34,37-43,72,75H,15-16H2,1-14H3/b67-57-,67-58-,68-59-,68-60-,69-61+,69-63+,70-62+,70-64+,77-76+
InChIKeySIUHQHISJCFSLM-OJEWFEPGSA-N
MW1050.48 g/mol
LogP18.44
Rot. Bonds8

About N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine

N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine (PubChem CID 135456807) has the molecular formula C71H71N7Si and a molecular weight of 1050.48 g/mol. Its IUPAC name is N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine
PubChem CID135456807
Molecular FormulaC71H71N7Si
Molecular Weight1050.48 g/mol
Exact Mass1049.55
IUPAC NameN-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine
SMILESCCN(CC)/N=N/c1cc(C#Cc2ccc(-c3c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c(-c5ccc(C#C[Si](C)(C)C)cc5)c5nc(c(-c6c(C)cc(C)cc6C)c6ccc3[nH]6)C=C5)C=C4)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C71H71N7Si/c1-15-78(16-2)77-76-56-42-52(41-55(43-56)71(9,10)11)18-17-50-19-23-53(24-20-50)67-57-27-31-61(72-57)69(65-46(5)37-44(3)38-47(65)6)63-33-29-59(74-63)68(54-25-21-51(22-26-54)35-36-79(12,13)14)60-30-34-64(75-60)70(62-32-28-58(67)73-62)66-48(7)39-45(4)40-49(66)8/h19-34,37-43,72,75H,15-16H2,1-14H3/b67-57-,67-58-,68-59-,68-60-,69-61+,69-63+,70-62+,70-64+,77-76+
InChIKeySIUHQHISJCFSLM-OJEWFEPGSA-N
XLogP18.44
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.48
LogP ≤ 518.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine with MolForge

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Related Compounds

trimethyl-[2-[4-[10-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-15-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 135480486
2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
CID 135829265
4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
CID 102500799
trimethyl-[2-[4-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 10629493
2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 135427055
trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane
CID 136741827
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+)
CID 15977422
2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
CID 135481097
N-ethyl-N-[[4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]diazenyl]ethanamine
CID 10619370
zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide
CID 22835279
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine?
The IUPAC name of N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine (CID 135456807) is N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine.
What is the SMILES notation for N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine?
The canonical SMILES for N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine is CCN(CC)/N=N/c1cc(C#Cc2ccc(-c3c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c(-c5ccc(C#C[Si](C)(C)C)cc5)c5nc(c(-c6c(C)cc(C)cc6C)c6ccc3[nH]6)C=C5)C=C4)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine?
The InChIKey is SIUHQHISJCFSLM-OJEWFEPGSA-N. The full InChI is InChI=1S/C71H71N7Si/c1-15-78(16-2)77-76-56-42-52(41-55(43-56)71(9,10)11)18-17-50-19-23-53(24-20-50)67-57-27-31-61(72-57)69(65-46(5)37-44(3)38-47(65)6)63-33-29-59(74-63)68(54-25-21-51(22-26-54)35-36-79(12,13)14)60-30-34-64(75-60)70(62-32-28-58(67)73-62)66-48(7)39-45(4)40-49(66)8/h19-34,37-43,72,75H,15-16H2,1-14H3/b67-57-,67-58-,68-59-,68-60-,69-61+,69-63+,70-62+,70-64+,77-76+.
What are the key properties of N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine?
N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine has a molecular weight of 1050.48 g/mol, XLogP of 18.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-5-tert-butylphenyl]diazenyl]-N-ethylethanamine is sourced from PubChem (CID 135456807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).