20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin

C41H26BrN7 — CID 137247608

IUPAC20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin
SMILESBrc1c2nc(c(-c3ccncc3)c3ccc([nH]3)c(-c3ccncc3)c3nc(cc4cc(-c5cccc(-c6ccncc6)c5)c1[nH]4)C=C3)C=C2
InChIInChI=1S/C41H26BrN7/c42-40-37-9-8-36(49-37)39(27-14-20-45-21-15-27)35-7-6-34(48-35)38(26-12-18-44-19-13-26)33-5-4-30(46-33)23-31-24-32(41(40)47-31)29-3-1-2-28(22-29)25-10-16-43-17-11-25/h1-24,47-48H/b30-23-,31-23-,38-33-,38-34-,39-35-,39-36-,40-37+,41-40+
InChIKeyKOCUEOHHSDRZEM-NAOKKHHTSA-N
MW696.61 g/mol
LogP10.27
Rot. Bonds4

About 20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin

20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin (PubChem CID 137247608) has the molecular formula C41H26BrN7 and a molecular weight of 696.61 g/mol. Its IUPAC name is 20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin
PubChem CID137247608
Molecular FormulaC41H26BrN7
Molecular Weight696.61 g/mol
Exact Mass695.14
IUPAC Name20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin
SMILESBrc1c2nc(c(-c3ccncc3)c3ccc([nH]3)c(-c3ccncc3)c3nc(cc4cc(-c5cccc(-c6ccncc6)c5)c1[nH]4)C=C3)C=C2
InChIInChI=1S/C41H26BrN7/c42-40-37-9-8-36(49-37)39(27-14-20-45-21-15-27)35-7-6-34(48-35)38(26-12-18-44-19-13-26)33-5-4-30(46-33)23-31-24-32(41(40)47-31)29-3-1-2-28(22-29)25-10-16-43-17-11-25/h1-24,47-48H/b30-23-,31-23-,38-33-,38-34-,39-35-,39-36-,40-37+,41-40+
InChIKeyKOCUEOHHSDRZEM-NAOKKHHTSA-N
XLogP10.27
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.61
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
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3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline
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2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin
CID 175496055
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2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin
CID 141235010
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin (CID 137247608) is 20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin is Brc1c2nc(c(-c3ccncc3)c3ccc([nH]3)c(-c3ccncc3)c3nc(cc4cc(-c5cccc(-c6ccncc6)c5)c1[nH]4)C=C3)C=C2.
What is the InChIKey of 20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin?
The InChIKey is KOCUEOHHSDRZEM-NAOKKHHTSA-N. The full InChI is InChI=1S/C41H26BrN7/c42-40-37-9-8-36(49-37)39(27-14-20-45-21-15-27)35-7-6-34(48-35)38(26-12-18-44-19-13-26)33-5-4-30(46-33)23-31-24-32(41(40)47-31)29-3-1-2-28(22-29)25-10-16-43-17-11-25/h1-24,47-48H/b30-23-,31-23-,38-33-,38-34-,39-35-,39-36-,40-37+,41-40+.
What are the key properties of 20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin?
20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin has a molecular weight of 696.61 g/mol, XLogP of 10.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 137247608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).