10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin

C44H42N8 — CID 70298023

IUPAC10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin
SMILESCN1C=CC=C(c2c(C3=CC=CN(C)C3)c3c(C4=CC=CN(C)C4)c4nc(cc5ccc(cc6nc(cc2n3C2=CC=CN(C)C2)C=C6)[nH]5)C=C4)C1
InChIInChI=1S/C44H42N8/c1-48-19-5-9-30(26-48)41-39-18-17-36(47-39)24-35-14-13-33(45-35)23-34-15-16-37(46-34)25-40-42(31-10-6-20-49(2)27-31)43(32-11-7-21-50(3)28-32)44(41)52(40)38-12-8-22-51(4)29-38/h5-25,45H,26-29H2,1-4H3/b33-23-,34-23-,35-24-,36-24-,37-25-,40-25-,41-39-,44-41-
InChIKeyPHHKUQHAEBBNRM-KZUUJKLDSA-N
MW682.88 g/mol
LogP7.96
Rot. Bonds4

About 10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin

10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin (PubChem CID 70298023) has the molecular formula C44H42N8 and a molecular weight of 682.88 g/mol. Its IUPAC name is 10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin.

Molecular Properties

Compound Name10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin
PubChem CID70298023
Molecular FormulaC44H42N8
Molecular Weight682.88 g/mol
Exact Mass682.35
IUPAC Name10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin
SMILESCN1C=CC=C(c2c(C3=CC=CN(C)C3)c3c(C4=CC=CN(C)C4)c4nc(cc5ccc(cc6nc(cc2n3C2=CC=CN(C)C2)C=C6)[nH]5)C=C4)C1
InChIInChI=1S/C44H42N8/c1-48-19-5-9-30(26-48)41-39-18-17-36(47-39)24-35-14-13-33(45-35)23-34-15-16-37(46-34)25-40-42(31-10-6-20-49(2)27-31)43(32-11-7-21-50(3)28-32)44(41)52(40)38-12-8-22-51(4)29-38/h5-25,45H,26-29H2,1-4H3/b33-23-,34-23-,35-24-,36-24-,37-25-,40-25-,41-39-,44-41-
InChIKeyPHHKUQHAEBBNRM-KZUUJKLDSA-N
XLogP7.96
TPSA59.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.88
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-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
5,15-Diphenyl-21H,23H-porphine
CID 10895852
5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin
CID 135401562
10,20-Bis(1-methylpyridin-1-ium-4-yl)-5,15-diphenyl-21,22-dihydroporphyrin diiodide
CID 136026482
5,10,15,20-Tetraphenyl-21,22-dihydroporphyrin
CID 70186
21,22,23,24-Tetraazapentacyclo(16.2.1.1(2,5).1(8,11).1(12,15))tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene, 4,9,14,19-tetrapropyl-
CID 130573
5,15-Diphenyl-2,3,22,24-tetrahydroporphyrin
CID 11719635
N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine
CID 73211825
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
CID 135405350
Ttmapp
CID 135433388

Frequently Asked Questions

What is the IUPAC name of 10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin?
The IUPAC name of 10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin (CID 70298023) is 10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin.
What is the SMILES notation for 10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin?
The canonical SMILES for 10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin is CN1C=CC=C(c2c(C3=CC=CN(C)C3)c3c(C4=CC=CN(C)C4)c4nc(cc5ccc(cc6nc(cc2n3C2=CC=CN(C)C2)C=C6)[nH]5)C=C4)C1.
What is the InChIKey of 10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin?
The InChIKey is PHHKUQHAEBBNRM-KZUUJKLDSA-N. The full InChI is InChI=1S/C44H42N8/c1-48-19-5-9-30(26-48)41-39-18-17-36(47-39)24-35-14-13-33(45-35)23-34-15-16-37(46-34)25-40-42(31-10-6-20-49(2)27-31)43(32-11-7-21-50(3)28-32)44(41)52(40)38-12-8-22-51(4)29-38/h5-25,45H,26-29H2,1-4H3/b33-23-,34-23-,35-24-,36-24-,37-25-,40-25-,41-39-,44-41-.
What are the key properties of 10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin?
10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin has a molecular weight of 682.88 g/mol, XLogP of 7.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,13,23-tetrakis(1-methyl-2H-pyridin-3-yl)-21H-porphyrin is sourced from PubChem (CID 70298023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).