5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin

C56H46N8O2 — CID 171383819

IUPAC5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
SMILESCOc1ccc(CN2C=CC(c3c4nc(c(-c5ccncc5)c5ccc([nH]5)c(C5=CCN(Cc6ccc(OC)cc6)C=C5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)=CC2)cc1
InChIInChI=1S/C56H46N8O2/c1-65-43-7-3-37(4-8-43)35-63-31-23-41(24-32-63)55-49-15-11-45(59-49)53(39-19-27-57-28-20-39)47-13-17-51(61-47)56(42-25-33-64(34-26-42)36-38-5-9-44(66-2)10-6-38)52-18-14-48(62-52)54(40-21-29-58-30-22-40)46-12-16-50(55)60-46/h3-31,33,59,62H,32,34-36H2,1-2H3/b53-45-,53-47-,54-46-,54-48-,55-49-,55-50-,56-51-,56-52-
InChIKeyYHODRQGOJLPHIO-CXZQUEIZSA-N
MW863.04 g/mol
LogP11.62
Rot. Bonds10

About 5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin

5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 171383819) has the molecular formula C56H46N8O2 and a molecular weight of 863.04 g/mol. Its IUPAC name is 5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
PubChem CID171383819
Molecular FormulaC56H46N8O2
Molecular Weight863.04 g/mol
Exact Mass862.37
IUPAC Name5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
SMILESCOc1ccc(CN2C=CC(c3c4nc(c(-c5ccncc5)c5ccc([nH]5)c(C5=CCN(Cc6ccc(OC)cc6)C=C5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)=CC2)cc1
InChIInChI=1S/C56H46N8O2/c1-65-43-7-3-37(4-8-43)35-63-31-23-41(24-32-63)55-49-15-11-45(59-49)53(39-19-27-57-28-20-39)47-13-17-51(61-47)56(42-25-33-64(34-26-42)36-38-5-9-44(66-2)10-6-38)52-18-14-48(62-52)54(40-21-29-58-30-22-40)46-12-16-50(55)60-46/h3-31,33,59,62H,32,34-36H2,1-2H3/b53-45-,53-47-,54-46-,54-48-,55-49-,55-50-,56-51-,56-52-
InChIKeyYHODRQGOJLPHIO-CXZQUEIZSA-N
XLogP11.62
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.04
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin (CID 171383819) is 5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin is COc1ccc(CN2C=CC(c3c4nc(c(-c5ccncc5)c5ccc([nH]5)c(C5=CCN(Cc6ccc(OC)cc6)C=C5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)=CC2)cc1.
What is the InChIKey of 5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?
The InChIKey is YHODRQGOJLPHIO-CXZQUEIZSA-N. The full InChI is InChI=1S/C56H46N8O2/c1-65-43-7-3-37(4-8-43)35-63-31-23-41(24-32-63)55-49-15-11-45(59-49)53(39-19-27-57-28-20-39)47-13-17-51(61-47)56(42-25-33-64(34-26-42)36-38-5-9-44(66-2)10-6-38)52-18-14-48(62-52)54(40-21-29-58-30-22-40)46-12-16-50(55)60-46/h3-31,33,59,62H,32,34-36H2,1-2H3/b53-45-,53-47-,54-46-,54-48-,55-49-,55-50-,56-51-,56-52-.
What are the key properties of 5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?
5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin has a molecular weight of 863.04 g/mol, XLogP of 11.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis[1-[(4-methoxyphenyl)methyl]-2H-pyridin-4-yl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 171383819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).