23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin

C49H40N4 — CID 11125302

IUPAC23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc(c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C)cc6)c6ccc2[nH]6)C=C5)n4C)C=C3)cc1
InChIInChI=1S/C49H40N4/c1-30-6-14-34(15-7-30)46-38-22-23-39(50-38)47(35-16-8-31(2)9-17-35)41-25-27-43(52-41)49(37-20-12-33(4)13-21-37)45-29-28-44(53(45)5)48(42-26-24-40(46)51-42)36-18-10-32(3)11-19-36/h6-29,50H,1-5H3/b46-38-,46-40-,47-39-,47-41-,48-42-,48-44-,49-43-,49-45-
InChIKeyCKTXLYRPUYQTRJ-MIAJBZRJSA-N
MW684.89 g/mol
LogP12.57
Rot. Bonds4

About 23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin

23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin (PubChem CID 11125302) has the molecular formula C49H40N4 and a molecular weight of 684.89 g/mol. Its IUPAC name is 23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin.

Molecular Properties

Compound Name23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
PubChem CID11125302
Molecular FormulaC49H40N4
Molecular Weight684.89 g/mol
Exact Mass684.33
IUPAC Name23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc(c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C)cc6)c6ccc2[nH]6)C=C5)n4C)C=C3)cc1
InChIInChI=1S/C49H40N4/c1-30-6-14-34(15-7-30)46-38-22-23-39(50-38)47(35-16-8-31(2)9-17-35)41-25-27-43(52-41)49(37-20-12-33(4)13-21-37)45-29-28-44(53(45)5)48(42-26-24-40(46)51-42)36-18-10-32(3)11-19-36/h6-29,50H,1-5H3/b46-38-,46-40-,47-39-,47-41-,48-42-,48-44-,49-43-,49-45-
InChIKeyCKTXLYRPUYQTRJ-MIAJBZRJSA-N
XLogP12.57
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.89
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin
CID 118491319
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
24,26-dimethyl-6,15,20-tris(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 132530319
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135453156
palladium(2+);tetrakis(5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin)
CID 138402828
5,10,15-tris(4-methylphenyl)-20-pyridin-3-yl-21,23-dihydroporphyrin
CID 135590703
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
[4-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phenyl]methanol
CID 135508187
4-methyl-N-(5,10,15,20-tetraphenyl-23H-porphyrin-21-yl)benzenesulfonamide
CID 15452897

Frequently Asked Questions

What is the IUPAC name of 23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin?
The IUPAC name of 23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin (CID 11125302) is 23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin.
What is the SMILES notation for 23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin?
The canonical SMILES for 23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc(c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C)cc6)c6ccc2[nH]6)C=C5)n4C)C=C3)cc1.
What is the InChIKey of 23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin?
The InChIKey is CKTXLYRPUYQTRJ-MIAJBZRJSA-N. The full InChI is InChI=1S/C49H40N4/c1-30-6-14-34(15-7-30)46-38-22-23-39(50-38)47(35-16-8-31(2)9-17-35)41-25-27-43(52-41)49(37-20-12-33(4)13-21-37)45-29-28-44(53(45)5)48(42-26-24-40(46)51-42)36-18-10-32(3)11-19-36/h6-29,50H,1-5H3/b46-38-,46-40-,47-39-,47-41-,48-42-,48-44-,49-43-,49-45-.
What are the key properties of 23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin?
23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin has a molecular weight of 684.89 g/mol, XLogP of 12.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin is sourced from PubChem (CID 11125302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).