2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol

C52H42N4O — CID 11411606

IUPAC2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C#CC(C)(C)O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C52H42N4O/c1-32-6-14-36(15-7-32)48-40-22-24-42(53-40)49(37-16-8-33(2)9-17-37)44-26-28-46(55-44)51(39-20-12-35(13-21-39)30-31-52(4,5)57)47-29-27-45(56-47)50(43-25-23-41(48)54-43)38-18-10-34(3)11-19-38/h6-29,55-57H,1-5H3/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46-,51-47-
InChIKeyIMPFEENUMGBUOY-PRWUXVGQSA-N
MW738.93 g/mol
LogP12.37
Rot. Bonds4

About 2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol

2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol (PubChem CID 11411606) has the molecular formula C52H42N4O and a molecular weight of 738.93 g/mol. Its IUPAC name is 2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol
PubChem CID11411606
Molecular FormulaC52H42N4O
Molecular Weight738.93 g/mol
Exact Mass738.34
IUPAC Name2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C#CC(C)(C)O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C52H42N4O/c1-32-6-14-36(15-7-32)48-40-22-24-42(53-40)49(37-16-8-33(2)9-17-37)44-26-28-46(55-44)51(39-20-12-35(13-21-39)30-31-52(4,5)57)47-29-27-45(56-47)50(43-25-23-41(48)54-43)38-18-10-34(3)11-19-38/h6-29,55-57H,1-5H3/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46-,51-47-
InChIKeyIMPFEENUMGBUOY-PRWUXVGQSA-N
XLogP12.37
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 512.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol with MolForge

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Related Compounds

4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol
CID 10581510
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol
CID 11228580
zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol
CID 16742250
trimethyl-[2-[4-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 10629493
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 25136744
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
CID 10350158
palladium(2+);tetrakis(5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin)
CID 138402828
4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile
CID 16733126
nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 175753387

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol (CID 11411606) is 2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C#CC(C)(C)O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol?
The InChIKey is IMPFEENUMGBUOY-PRWUXVGQSA-N. The full InChI is InChI=1S/C52H42N4O/c1-32-6-14-36(15-7-32)48-40-22-24-42(53-40)49(37-16-8-33(2)9-17-37)44-26-28-46(55-44)51(39-20-12-35(13-21-39)30-31-52(4,5)57)47-29-27-45(56-47)50(43-25-23-41(48)54-43)38-18-10-34(3)11-19-38/h6-29,55-57H,1-5H3/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46-,51-47-.
What are the key properties of 2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol?
2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol has a molecular weight of 738.93 g/mol, XLogP of 12.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol is sourced from PubChem (CID 11411606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).