5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin

C40H27BrN8 — CID 90750017

IUPAC5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
SMILESBrc1cncc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)c1
InChIInChI=1S/C40H27BrN8/c41-28-21-27(22-45-23-28)40-35-7-5-33(48-35)38(25-11-17-43-18-12-25)31-3-1-29(46-31)37(24-9-15-42-16-10-24)30-2-4-32(47-30)39(26-13-19-44-20-14-26)34-6-8-36(40)49-34/h1-23,46-49H
InChIKeyGCIKWWIELCSTHB-UHFFFAOYSA-N
MW699.62 g/mol
LogP4.64
Rot. Bonds4

About 5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin

5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin (PubChem CID 90750017) has the molecular formula C40H27BrN8 and a molecular weight of 699.62 g/mol. Its IUPAC name is 5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
PubChem CID90750017
Molecular FormulaC40H27BrN8
Molecular Weight699.62 g/mol
Exact Mass698.15
IUPAC Name5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
SMILESBrc1cncc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)c1
InChIInChI=1S/C40H27BrN8/c41-28-21-27(22-45-23-28)40-35-7-5-33(48-35)38(25-11-17-43-18-12-25)31-3-1-29(46-31)37(24-9-15-42-16-10-24)30-2-4-32(47-30)39(26-13-19-44-20-14-26)34-6-8-36(40)49-34/h1-23,46-49H
InChIKeyGCIKWWIELCSTHB-UHFFFAOYSA-N
XLogP4.64
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.62
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin 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
4-[4-Bromo-2-(4-fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399242
(5Z,9Z,14Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin
CID 136037251
Zinc tetra(4-N-methylpyridyl)porphine
CID 4547397
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
(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(3-fluoro-pyridin-4-yl)-porphyrin
CID 44281636
5-(4-Bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
CID 135407394
FeTMPyP
CID 135462986
meso-Tetra(2-pyridyl)porphine
CID 5147850

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin (CID 90750017) is 5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin is Brc1cncc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)c1.
What is the InChIKey of 5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is GCIKWWIELCSTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27BrN8/c41-28-21-27(22-45-23-28)40-35-7-5-33(48-35)38(25-11-17-43-18-12-25)31-3-1-29(46-31)37(24-9-15-42-16-10-24)30-2-4-32(47-30)39(26-13-19-44-20-14-26)34-6-8-36(40)49-34/h1-23,46-49H.
What are the key properties of 5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 699.62 g/mol, XLogP of 4.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-pyridinyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 90750017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).