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

C42H26Br2N6 — CID 136726274

IUPAC5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
SMILESBrc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(Br)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C42H26Br2N6/c43-29-5-1-25(2-6-29)39-31-9-13-35(47-31)41(27-17-21-45-22-18-27)37-15-11-33(49-37)40(26-3-7-30(44)8-4-26)34-12-16-38(50-34)42(28-19-23-46-24-20-28)36-14-10-32(39)48-36/h1-24,47,50H/b39-31-,39-32-,40-33-,40-34-,41-35-,41-37-,42-36-,42-38-
InChIKeyACORHKINDKWCEN-MBQJPOQHSA-N
MW774.52 g/mol
LogP11.64
Rot. Bonds4

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

5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 136726274) has the molecular formula C42H26Br2N6 and a molecular weight of 774.52 g/mol. Its IUPAC name is 5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
PubChem CID136726274
Molecular FormulaC42H26Br2N6
Molecular Weight774.52 g/mol
Exact Mass772.06
IUPAC Name5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
SMILESBrc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(Br)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C42H26Br2N6/c43-29-5-1-25(2-6-29)39-31-9-13-35(47-31)41(27-17-21-45-22-18-27)37-15-11-33(49-37)40(26-3-7-30(44)8-4-26)34-12-16-38(50-34)42(28-19-23-46-24-20-28)36-14-10-32(39)48-36/h1-24,47,50H/b39-31-,39-32-,40-33-,40-34-,41-35-,41-37-,42-36-,42-38-
InChIKeyACORHKINDKWCEN-MBQJPOQHSA-N
XLogP11.64
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.52
LogP ≤ 511.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin (CID 136726274) is 5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin is Brc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(Br)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?
The InChIKey is ACORHKINDKWCEN-MBQJPOQHSA-N. The full InChI is InChI=1S/C42H26Br2N6/c43-29-5-1-25(2-6-29)39-31-9-13-35(47-31)41(27-17-21-45-22-18-27)37-15-11-33(49-37)40(26-3-7-30(44)8-4-26)34-12-16-38(50-34)42(28-19-23-46-24-20-28)36-14-10-32(39)48-36/h1-24,47,50H/b39-31-,39-32-,40-33-,40-34-,41-35-,41-37-,42-36-,42-38-.
What are the key properties of 5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?
5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin has a molecular weight of 774.52 g/mol, XLogP of 11.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 136726274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).