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

C41H28BrN7 — CID 91301198

IUPAC5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
SMILESBrc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C41H28BrN7/c42-29-3-1-25(2-4-29)38-30-5-7-32(46-30)39(26-13-19-43-20-14-26)34-9-11-36(48-34)41(28-17-23-45-24-18-28)37-12-10-35(49-37)40(27-15-21-44-22-16-27)33-8-6-31(38)47-33/h1-24,46-49H
InChIKeySMQRCGXQRBPKDQ-UHFFFAOYSA-N
MW698.63 g/mol
LogP5.25
Rot. Bonds4

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

5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin (PubChem CID 91301198) has the molecular formula C41H28BrN7 and a molecular weight of 698.63 g/mol. Its IUPAC name is 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
PubChem CID91301198
Molecular FormulaC41H28BrN7
Molecular Weight698.63 g/mol
Exact Mass697.16
IUPAC Name5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
SMILESBrc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C41H28BrN7/c42-29-3-1-25(2-4-29)38-30-5-7-32(46-30)39(26-13-19-43-20-14-26)34-9-11-36(48-34)41(28-17-23-45-24-18-28)37-12-10-35(49-37)40(27-15-21-44-22-16-27)33-8-6-31(38)47-33/h1-24,46-49H
InChIKeySMQRCGXQRBPKDQ-UHFFFAOYSA-N
XLogP5.25
TPSA101.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.63
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5,10,15,20-Tetra(4-pyridyl)porphyrin
CID 135411729
Plakortamine C
CID 10393386
4-[2-(3-Bromo-4-fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399562
4-[4-Bromo-2-(4-fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399242
4-[5-(4-Bromo-phenyl)-2-(4-fluoro-phenyl)-1H-pyrrol-3-yl]-pyridine
CID 44324219
4'-(4-Bromophenyl)-2,2':6',2''-terpyridine
CID 10762837
3,3'-((4-Bromophenyl)methylene)bis(1H-indole)
CID 12117240
5-(4-Bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
CID 135407394
4,4',4''-(20-Phenyl-21H,23H-porphine-5,10,15-triyl)tris(1-methylpyridinium)
CID 135431078
meso-Tetra(2-pyridyl)porphine
CID 5147850
5,15-Bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136726274
5,15-Bis(4-bromophenyl)-10,20-bis(4-pyridin-4-ylphenyl)-21,23-dihydroporphyrin
CID 137645246

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin (CID 91301198) is 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin is Brc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is SMQRCGXQRBPKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28BrN7/c42-29-3-1-25(2-4-29)38-30-5-7-32(46-30)39(26-13-19-43-20-14-26)34-9-11-36(48-34)41(28-17-23-45-24-18-28)37-12-10-35(49-37)40(27-15-21-44-22-16-27)33-8-6-31(38)47-33/h1-24,46-49H.
What are the key properties of 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 698.63 g/mol, XLogP of 5.25, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91301198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).