2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin

C44H28Br8N8 — CID 123580318

IUPAC2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin
SMILESCc1ccnc(C2=c3c(Br)c(Br)c(n3Br)=C(c3cc(C)ccn3)c3[nH]c(c(Br)c3Br)C(c3cc(C)ccn3)=c3c(Br)c(Br)c(n3Br)=C(c3cc(C)ccn3)c3ccc2[nH]3)c1
InChIInChI=1S/C44H28Br8N8/c1-19-7-11-53-25(15-19)29-23-5-6-24(57-23)30(26-16-20(2)8-12-54-26)42-36(48)38(50)44(60(42)52)32(28-18-22(4)10-14-56-28)40-34(46)33(45)39(58-40)31(27-17-21(3)9-13-55-27)43-37(49)35(47)41(29)59(43)51/h5-18,57-58H,1-4H3
InChIKeyOPGPLXBZFHKQNE-UHFFFAOYSA-N
MW1308.00 g/mol
LogP10.95
Rot. Bonds4

About 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin

2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin (PubChem CID 123580318) has the molecular formula C44H28Br8N8 and a molecular weight of 1308.00 g/mol. Its IUPAC name is 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin
PubChem CID123580318
Molecular FormulaC44H28Br8N8
Molecular Weight1308.00 g/mol
Exact Mass1299.59
IUPAC Name2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin
SMILESCc1ccnc(C2=c3c(Br)c(Br)c(n3Br)=C(c3cc(C)ccn3)c3[nH]c(c(Br)c3Br)C(c3cc(C)ccn3)=c3c(Br)c(Br)c(n3Br)=C(c3cc(C)ccn3)c3ccc2[nH]3)c1
InChIInChI=1S/C44H28Br8N8/c1-19-7-11-53-25(15-19)29-23-5-6-24(57-23)30(26-16-20(2)8-12-54-26)42-36(48)38(50)44(60(42)52)32(28-18-22(4)10-14-56-28)40-34(46)33(45)39(58-40)31(27-17-21(3)9-13-55-27)43-37(49)35(47)41(29)59(43)51/h5-18,57-58H,1-4H3
InChIKeyOPGPLXBZFHKQNE-UHFFFAOYSA-N
XLogP10.95
TPSA93.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.00
LogP ≤ 510.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin 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
5,10,15,20-Tetrakis(N-methyl-4-pyridyl)-21,23H-porphyrin tetrachloride
CID 135509775
(5Z,9Z,14Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin
CID 136037251
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
5,10,15,20-Tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin;tetrachloride
CID 15374479
2,7,12,17-Tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide
CID 25170698

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin?
The IUPAC name of 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin (CID 123580318) is 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin is Cc1ccnc(C2=c3c(Br)c(Br)c(n3Br)=C(c3cc(C)ccn3)c3[nH]c(c(Br)c3Br)C(c3cc(C)ccn3)=c3c(Br)c(Br)c(n3Br)=C(c3cc(C)ccn3)c3ccc2[nH]3)c1.
What is the InChIKey of 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin?
The InChIKey is OPGPLXBZFHKQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28Br8N8/c1-19-7-11-53-25(15-19)29-23-5-6-24(57-23)30(26-16-20(2)8-12-54-26)42-36(48)38(50)44(60(42)52)32(28-18-22(4)10-14-56-28)40-34(46)33(45)39(58-40)31(27-17-21(3)9-13-55-27)43-37(49)35(47)41(29)59(43)51/h5-18,57-58H,1-4H3.
What are the key properties of 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin?
2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin has a molecular weight of 1308.00 g/mol, XLogP of 10.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 123580318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).