5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin

C41H27N7 — CID 135480005

IUPAC5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccncc2)C=C1
InChIInChI=1S/C41H27N7/c1-2-4-26(5-3-1)38-30-6-8-32(45-30)39(27-14-20-42-21-15-27)34-10-12-36(47-34)41(29-18-24-44-25-19-29)37-13-11-35(48-37)40(28-16-22-43-23-17-28)33-9-7-31(38)46-33/h1-25,45,48H/b38-30-,38-31-,39-32-,39-34-,40-33-,40-35-,41-36-,41-37-
InChIKeyCEUIUXQCTUYZHH-NOAYMEMSSA-N
MW617.72 g/mol
LogP9.51
Rot. Bonds4

About 5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin

5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 135480005) has the molecular formula C41H27N7 and a molecular weight of 617.72 g/mol. Its IUPAC name is 5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
PubChem CID135480005
Molecular FormulaC41H27N7
Molecular Weight617.72 g/mol
Exact Mass617.23
IUPAC Name5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccncc2)C=C1
InChIInChI=1S/C41H27N7/c1-2-4-26(5-3-1)38-30-6-8-32(45-30)39(27-14-20-42-21-15-27)34-10-12-36(47-34)41(29-18-24-44-25-19-29)37-13-11-35(48-37)40(28-16-22-43-23-17-28)33-9-7-31(38)46-33/h1-25,45,48H/b38-30-,38-31-,39-32-,39-34-,40-33-,40-35-,41-36-,41-37-
InChIKeyCEUIUXQCTUYZHH-NOAYMEMSSA-N
XLogP9.51
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.72
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?
The IUPAC name of 5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin (CID 135480005) is 5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccncc2)C=C1.
What is the InChIKey of 5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?
The InChIKey is CEUIUXQCTUYZHH-NOAYMEMSSA-N. The full InChI is InChI=1S/C41H27N7/c1-2-4-26(5-3-1)38-30-6-8-32(45-30)39(27-14-20-42-21-15-27)34-10-12-36(47-34)41(29-18-24-44-25-19-29)37-13-11-35(48-37)40(28-16-22-43-23-17-28)33-9-7-31(38)46-33/h1-25,45,48H/b38-30-,38-31-,39-32-,39-34-,40-33-,40-35-,41-36-,41-37-.
What are the key properties of 5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?
5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin has a molecular weight of 617.72 g/mol, XLogP of 9.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 135480005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).