5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

C51H48N6 — CID 136883607

IUPAC5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4nccn4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C51H48N6/c1-27-21-30(4)44(31(5)22-27)47-36-11-13-38(53-36)48(45-32(6)23-28(2)24-33(45)7)40-15-17-42(55-40)50(51-52-19-20-57(51)10)43-18-16-41(56-43)49(39-14-12-37(47)54-39)46-34(8)25-29(3)26-35(46)9/h11-26,53,56H,1-10H3/b47-36+,47-37+,48-38+,48-40+,49-39+,49-41+,50-42+,50-43+
InChIKeyXJNWADVHBIXMMF-WOFVLLFMSA-N
MW744.99 g/mol
LogP12.83
Rot. Bonds4

About 5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin (PubChem CID 136883607) has the molecular formula C51H48N6 and a molecular weight of 744.99 g/mol. Its IUPAC name is 5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
PubChem CID136883607
Molecular FormulaC51H48N6
Molecular Weight744.99 g/mol
Exact Mass744.39
IUPAC Name5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4nccn4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C51H48N6/c1-27-21-30(4)44(31(5)22-27)47-36-11-13-38(53-36)48(45-32(6)23-28(2)24-33(45)7)40-15-17-42(55-40)50(51-52-19-20-57(51)10)43-18-16-41(56-43)49(39-14-12-37(47)54-39)46-34(8)25-29(3)26-35(46)9/h11-26,53,56H,1-10H3/b47-36+,47-37+,48-38+,48-40+,49-39+,49-41+,50-42+,50-43+
InChIKeyXJNWADVHBIXMMF-WOFVLLFMSA-N
XLogP12.83
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.99
LogP ≤ 512.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin (CID 136883607) is 5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4nccn4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The InChIKey is XJNWADVHBIXMMF-WOFVLLFMSA-N. The full InChI is InChI=1S/C51H48N6/c1-27-21-30(4)44(31(5)22-27)47-36-11-13-38(53-36)48(45-32(6)23-28(2)24-33(45)7)40-15-17-42(55-40)50(51-52-19-20-57(51)10)43-18-16-41(56-43)49(39-14-12-37(47)54-39)46-34(8)25-29(3)26-35(46)9/h11-26,53,56H,1-10H3/b47-36+,47-37+,48-38+,48-40+,49-39+,49-41+,50-42+,50-43+.
What are the key properties of 5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin has a molecular weight of 744.99 g/mol, XLogP of 12.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylimidazol-2-yl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136883607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).