2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane

C58H56N4Si — CID 135829265

IUPAC2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
SMILESCc1ccc(-[13c]2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C#C[Si](C)(C)C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C58H56N4Si/c1-33-13-15-43(16-14-33)55-44-17-19-46(59-44)56(52-36(4)27-34(2)28-37(52)5)48-21-23-50(61-48)58(54-40(8)31-42(32-41(54)9)25-26-63(10,11)12)51-24-22-49(62-51)57(47-20-18-45(55)60-47)53-38(6)29-35(3)30-39(53)7/h13-24,27-32,61-62H,1-12H3/b55-44-,55-45-,56-46+,56-48+,57-47+,57-49+,58-50+,58-51+/i55+1
InChIKeyJMOTVTDQAGENES-FGUDIPHLSA-N
MW838.19 g/mol
LogP15.33
Rot. Bonds4

About 2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane

2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane (PubChem CID 135829265) has the molecular formula C58H56N4Si and a molecular weight of 838.19 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
PubChem CID135829265
Molecular FormulaC58H56N4Si
Molecular Weight838.19 g/mol
Exact Mass837.43
IUPAC Name2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
SMILESCc1ccc(-[13c]2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C#C[Si](C)(C)C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C58H56N4Si/c1-33-13-15-43(16-14-33)55-44-17-19-46(59-44)56(52-36(4)27-34(2)28-37(52)5)48-21-23-50(61-48)58(54-40(8)31-42(32-41(54)9)25-26-63(10,11)12)51-24-22-49(62-51)57(47-20-18-45(55)60-47)53-38(6)29-35(3)30-39(53)7/h13-24,27-32,61-62H,1-12H3/b55-44-,55-45-,56-46+,56-48+,57-47+,57-49+,58-50+,58-51+/i55+1
InChIKeyJMOTVTDQAGENES-FGUDIPHLSA-N
XLogP15.33
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.19
LogP ≤ 515.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane
CID 136741827
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
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
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
15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10920069
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
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
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
trimethyl-[2-[4-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 10629493
methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate
CID 10581085

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane?
The IUPAC name of 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) is 2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane is Cc1ccc(-[13c]2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C#C[Si](C)(C)C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane?
The InChIKey is JMOTVTDQAGENES-FGUDIPHLSA-N. The full InChI is InChI=1S/C58H56N4Si/c1-33-13-15-43(16-14-33)55-44-17-19-46(59-44)56(52-36(4)27-34(2)28-37(52)5)48-21-23-50(61-48)58(54-40(8)31-42(32-41(54)9)25-26-63(10,11)12)51-24-22-49(62-51)57(47-20-18-45(55)60-47)53-38(6)29-35(3)30-39(53)7/h13-24,27-32,61-62H,1-12H3/b55-44-,55-45-,56-46+,56-48+,57-47+,57-49+,58-50+,58-51+/i55+1.
What are the key properties of 2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane?
2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane has a molecular weight of 838.19 g/mol, XLogP of 15.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 135829265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).