5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin

C57H48N4 — CID 11029253

IUPAC5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
SMILESC#Cc1cc(C#C)cc(-c2c3ccc([nH]3)c(-c3c(C)cc(C)cc3C)c3nc(c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C57H48N4/c1-12-40-28-41(13-2)30-42(29-40)54-43-14-16-45(58-43)55(51-34(6)22-31(3)23-35(51)7)47-18-20-49(60-47)57(53-38(10)26-33(5)27-39(53)11)50-21-19-48(61-50)56(46-17-15-44(54)59-46)52-36(8)24-32(4)25-37(52)9/h1-2,14-30,58-59H,3-11H3/b54-43-,54-44-,55-45+,55-47+,56-46+,56-48+,57-49+,57-50+
InChIKeyJGQGNNLGKHNXII-PBZHUTIISA-N
MW789.04 g/mol
LogP14.06
Rot. Bonds4

About 5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin

5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin (PubChem CID 11029253) has the molecular formula C57H48N4 and a molecular weight of 789.04 g/mol. Its IUPAC name is 5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
PubChem CID11029253
Molecular FormulaC57H48N4
Molecular Weight789.04 g/mol
Exact Mass788.39
IUPAC Name5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
SMILESC#Cc1cc(C#C)cc(-c2c3ccc([nH]3)c(-c3c(C)cc(C)cc3C)c3nc(c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C57H48N4/c1-12-40-28-41(13-2)30-42(29-40)54-43-14-16-45(58-43)55(51-34(6)22-31(3)23-35(51)7)47-18-20-49(60-47)57(53-38(10)26-33(5)27-39(53)11)50-21-19-48(61-50)56(46-17-15-44(54)59-46)52-36(8)24-32(4)25-37(52)9/h1-2,14-30,58-59H,3-11H3/b54-43-,54-44-,55-45+,55-47+,56-46+,56-48+,57-49+,57-50+
InChIKeyJGQGNNLGKHNXII-PBZHUTIISA-N
XLogP14.06
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 514.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin with MolForge

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Related Compounds

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-[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
5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135545252
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
10,20-bis(2,6-difluorophenyl)-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11050991
3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile
CID 10771772
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene
CID 136746596
5,15-bis(2-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135490543
15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10920069
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

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin (CID 11029253) is 5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin is C#Cc1cc(C#C)cc(-c2c3ccc([nH]3)c(-c3c(C)cc(C)cc3C)c3nc(c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The InChIKey is JGQGNNLGKHNXII-PBZHUTIISA-N. The full InChI is InChI=1S/C57H48N4/c1-12-40-28-41(13-2)30-42(29-40)54-43-14-16-45(58-43)55(51-34(6)22-31(3)23-35(51)7)47-18-20-49(60-47)57(53-38(10)26-33(5)27-39(53)11)50-21-19-48(61-50)56(46-17-15-44(54)59-46)52-36(8)24-32(4)25-37(52)9/h1-2,14-30,58-59H,3-11H3/b54-43-,54-44-,55-45+,55-47+,56-46+,56-48+,57-49+,57-50+.
What are the key properties of 5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin has a molecular weight of 789.04 g/mol, XLogP of 14.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 11029253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).