8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin

C44H30ClN5 — CID 139986817

IUPAC8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin
SMILESCc1cc(-n2c3cc4nc(cc5ccc(cc6nc(c(-c7ccccc7)c2c(-c2ccccc2)c3-c2ccccc2)C(Cl)=C6)[nH]5)C=C4)ccn1
InChIInChI=1S/C44H30ClN5/c1-28-23-37(21-22-46-28)50-39-27-35-20-19-33(48-35)24-32-17-18-34(47-32)25-36-26-38(45)43(49-36)42(31-15-9-4-10-16-31)44(50)41(30-13-7-3-8-14-30)40(39)29-11-5-2-6-12-29/h2-27,47H,1H3/b32-24-,33-24-,34-25-,35-27-,36-25-,39-27-,43-42-,44-42-
InChIKeyBYFGFKVWIXIRNB-KKDSKCRHSA-N
MW664.21 g/mol
LogP11.39
Rot. Bonds4

About 8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin

8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin (PubChem CID 139986817) has the molecular formula C44H30ClN5 and a molecular weight of 664.21 g/mol. Its IUPAC name is 8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin.

Molecular Properties

Compound Name8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin
PubChem CID139986817
Molecular FormulaC44H30ClN5
Molecular Weight664.21 g/mol
Exact Mass663.22
IUPAC Name8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin
SMILESCc1cc(-n2c3cc4nc(cc5ccc(cc6nc(c(-c7ccccc7)c2c(-c2ccccc2)c3-c2ccccc2)C(Cl)=C6)[nH]5)C=C4)ccn1
InChIInChI=1S/C44H30ClN5/c1-28-23-37(21-22-46-28)50-39-27-35-20-19-33(48-35)24-32-17-18-34(47-32)25-36-26-38(45)43(49-36)42(31-15-9-4-10-16-31)44(50)41(30-13-7-3-8-14-30)40(39)29-11-5-2-6-12-29/h2-27,47H,1H3/b32-24-,33-24-,34-25-,35-27-,36-25-,39-27-,43-42-,44-42-
InChIKeyBYFGFKVWIXIRNB-KKDSKCRHSA-N
XLogP11.39
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.21
LogP ≤ 511.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin with MolForge

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Related Compounds

meso-Tetrakis(2-N-methylpyridyl)porphine
CID 135398505
5,10,15,20-Tetra(4-pyridyl)porphyrin
CID 135411729
5,10,15,20-Tetra(1-methyl-4-pyridyl)-porphyrin
CID 4234
10,20-Bis(1-methylpyridin-1-ium-4-yl)-5,15-diphenyl-21,22-dihydroporphyrin diiodide
CID 136026482
5,10,15,20-Tetrakis(N-methyl-4-pyridyl)-21,23H-porphyrin tetrachloride
CID 135509775
2,8,12,18-Tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide
CID 14844702
5,10,15,20-(tetra-N-methyl-4-pyridyl)porphyrin tetraiodide
CID 135537069
5-(1-Hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155526145
5-(1-Dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155534134
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-(1-tetradecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155548896
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155566851
10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
CID 162657394

Frequently Asked Questions

What is the IUPAC name of 8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin?
The IUPAC name of 8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin (CID 139986817) is 8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin.
What is the SMILES notation for 8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin?
The canonical SMILES for 8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin is Cc1cc(-n2c3cc4nc(cc5ccc(cc6nc(c(-c7ccccc7)c2c(-c2ccccc2)c3-c2ccccc2)C(Cl)=C6)[nH]5)C=C4)ccn1.
What is the InChIKey of 8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin?
The InChIKey is BYFGFKVWIXIRNB-KKDSKCRHSA-N. The full InChI is InChI=1S/C44H30ClN5/c1-28-23-37(21-22-46-28)50-39-27-35-20-19-33(48-35)24-32-17-18-34(47-32)25-36-26-38(45)43(49-36)42(31-15-9-4-10-16-31)44(50)41(30-13-7-3-8-14-30)40(39)29-11-5-2-6-12-29/h2-27,47H,1H3/b32-24-,33-24-,34-25-,35-27-,36-25-,39-27-,43-42-,44-42-.
What are the key properties of 8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin?
8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin has a molecular weight of 664.21 g/mol, XLogP of 11.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin is sourced from PubChem (CID 139986817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).