tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride

C44H42Cl3N7 — CID 161394500

IUPACtris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride
SMILESC1=Cc2nc1cc1ccc(cc3ccc(cc4nc(c2-c2ccccc2)C=C4)[nH]3)[nH]1.Cc1cc[nH+]cc1.Cc1cc[nH+]cc1.Cc1cc[nH+]cc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C26H18N4.3C6H7N.3ClH/c1-2-4-17(5-3-1)26-24-12-10-22(29-24)15-20-8-6-18(27-20)14-19-7-9-21(28-19)16-23-11-13-25(26)30-23;3*1-6-2-4-7-5-3-6;;;/h1-16,27-28H;3*2-5H,1H3;3*1H/b18-14-,19-14-,20-15-,21-16-,22-15-,23-16-,26-24-,26-25-;;;;;;
InChIKeyFWTHYUMQMPJOJO-SDAALQHZSA-N
MW775.23 g/mol
LogP-0.24
Rot. Bonds1

About tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride

tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride (PubChem CID 161394500) has the molecular formula C44H42Cl3N7 and a molecular weight of 775.23 g/mol. Its IUPAC name is tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride.

Molecular Properties

Compound Nametris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride
PubChem CID161394500
Molecular FormulaC44H42Cl3N7
Molecular Weight775.23 g/mol
Exact Mass773.26
IUPAC Nametris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride
SMILESC1=Cc2nc1cc1ccc(cc3ccc(cc4nc(c2-c2ccccc2)C=C4)[nH]3)[nH]1.Cc1cc[nH+]cc1.Cc1cc[nH+]cc1.Cc1cc[nH+]cc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C26H18N4.3C6H7N.3ClH/c1-2-4-17(5-3-1)26-24-12-10-22(29-24)15-20-8-6-18(27-20)14-19-7-9-21(28-19)16-23-11-13-25(26)30-23;3*1-6-2-4-7-5-3-6;;;/h1-16,27-28H;3*2-5H,1H3;3*1H/b18-14-,19-14-,20-15-,21-16-,22-15-,23-16-,26-24-,26-25-;;;;;;
InChIKeyFWTHYUMQMPJOJO-SDAALQHZSA-N
XLogP-0.24
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.23
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 56653500
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 86093566
15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 101212276
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
15-methyl-21,22-dihydroporphyrin
CID 58018116
10-bromo-5,15-diphenyl-21,23-dihydroporphyrin;10,20-diphenyl-21,22-dihydroporphyrin
CID 173159582
cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)
CID 87118280
10,20-diphenyl-21,23-dihydroporphyrin-5-amine
CID 136859118
2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl-trimethylsilane
CID 173327875

Frequently Asked Questions

What is the IUPAC name of tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride?
The IUPAC name of tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride (CID 161394500) is tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride.
What is the SMILES notation for tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride?
The canonical SMILES for tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride is C1=Cc2nc1cc1ccc(cc3ccc(cc4nc(c2-c2ccccc2)C=C4)[nH]3)[nH]1.Cc1cc[nH+]cc1.Cc1cc[nH+]cc1.Cc1cc[nH+]cc1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride?
The InChIKey is FWTHYUMQMPJOJO-SDAALQHZSA-N. The full InChI is InChI=1S/C26H18N4.3C6H7N.3ClH/c1-2-4-17(5-3-1)26-24-12-10-22(29-24)15-20-8-6-18(27-20)14-19-7-9-21(28-19)16-23-11-13-25(26)30-23;3*1-6-2-4-7-5-3-6;;;/h1-16,27-28H;3*2-5H,1H3;3*1H/b18-14-,19-14-,20-15-,21-16-,22-15-,23-16-,26-24-,26-25-;;;;;;.
What are the key properties of tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride?
tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride has a molecular weight of 775.23 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride is sourced from PubChem (CID 161394500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).