5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin

C41H26BrN7 — CID 135407394

IUPAC5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
SMILESBrc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C41H26BrN7/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/b38-30-,38-31-,39-32-,39-34-,40-33-,40-35-,41-36-,41-37-
InChIKeyFSXXUXSKSTZNRA-NOAYMEMSSA-N
MW696.61 g/mol
LogP10.27
Rot. Bonds4

About 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin

5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 135407394) has the molecular formula C41H26BrN7 and a molecular weight of 696.61 g/mol. Its IUPAC name is 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
PubChem CID135407394
Molecular FormulaC41H26BrN7
Molecular Weight696.61 g/mol
Exact Mass695.14
IUPAC Name5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
SMILESBrc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C41H26BrN7/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/b38-30-,38-31-,39-32-,39-34-,40-33-,40-35-,41-36-,41-37-
InChIKeyFSXXUXSKSTZNRA-NOAYMEMSSA-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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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?
The IUPAC name of 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin (CID 135407394) is 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin is Brc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?
The InChIKey is FSXXUXSKSTZNRA-NOAYMEMSSA-N. The full InChI is InChI=1S/C41H26BrN7/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/b38-30-,38-31-,39-32-,39-34-,40-33-,40-35-,41-36-,41-37-.
What are the key properties of 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?
5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-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 5-(4-bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 135407394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).