5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

C47H36N4O3 — CID 135508181

IUPAC5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC
InChIInChI=1S/C47H36N4O3/c1-52-41-27-32(28-42(53-2)47(41)54-3)46-39-25-23-37(50-39)44(30-15-9-5-10-16-30)35-21-19-33(48-35)43(29-13-7-4-8-14-29)34-20-22-36(49-34)45(31-17-11-6-12-18-31)38-24-26-40(46)51-38/h4-28,48,51H,1-3H3/b43-33-,43-34-,44-35-,44-37-,45-36-,45-38-,46-39-,46-40-
InChIKeyLXAQZFGQLWDGHU-ZOQYUPKHSA-N
MW704.83 g/mol
LogP11.35
Rot. Bonds7

About 5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 135508181) has the molecular formula C47H36N4O3 and a molecular weight of 704.83 g/mol. Its IUPAC name is 5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID135508181
Molecular FormulaC47H36N4O3
Molecular Weight704.83 g/mol
Exact Mass704.28
IUPAC Name5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC
InChIInChI=1S/C47H36N4O3/c1-52-41-27-32(28-42(53-2)47(41)54-3)46-39-25-23-37(50-39)44(30-15-9-5-10-16-30)35-21-19-33(48-35)43(29-13-7-4-8-14-29)34-20-22-36(49-34)45(31-17-11-6-12-18-31)38-24-26-40(46)51-38/h4-28,48,51H,1-3H3/b43-33-,43-34-,44-35-,44-37-,45-36-,45-38-,46-39-,46-40-
InChIKeyLXAQZFGQLWDGHU-ZOQYUPKHSA-N
XLogP11.35
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 511.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (CID 135508181) is 5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is COc1cc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC.
What is the InChIKey of 5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is LXAQZFGQLWDGHU-ZOQYUPKHSA-N. The full InChI is InChI=1S/C47H36N4O3/c1-52-41-27-32(28-42(53-2)47(41)54-3)46-39-25-23-37(50-39)44(30-15-9-5-10-16-30)35-21-19-33(48-35)43(29-13-7-4-8-14-29)34-20-22-36(49-34)45(31-17-11-6-12-18-31)38-24-26-40(46)51-38/h4-28,48,51H,1-3H3/b43-33-,43-34-,44-35-,44-37-,45-36-,45-38-,46-39-,46-40-.
What are the key properties of 5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 704.83 g/mol, XLogP of 11.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135508181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).