5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

C35H28N4O3 — CID 135475996

IUPAC5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC
InChIInChI=1S/C35H28N4O3/c1-40-31-17-22(18-32(41-2)35(31)42-3)34-29-15-11-25(38-29)19-23-9-13-27(36-23)33(21-7-5-4-6-8-21)28-14-10-24(37-28)20-26-12-16-30(34)39-26/h4-20,36,39H,1-3H3/b23-19-,24-20-,25-19-,26-20-,33-27-,33-28-,34-29-,34-30-
InChIKeyYGKXVGYSJQYPSJ-SZIPMURYSA-N
MW552.63 g/mol
LogP8.02
Rot. Bonds5

About 5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 135475996) has the molecular formula C35H28N4O3 and a molecular weight of 552.63 g/mol. Its IUPAC name is 5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID135475996
Molecular FormulaC35H28N4O3
Molecular Weight552.63 g/mol
Exact Mass552.22
IUPAC Name5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC
InChIInChI=1S/C35H28N4O3/c1-40-31-17-22(18-32(41-2)35(31)42-3)34-29-15-11-25(38-29)19-23-9-13-27(36-23)33(21-7-5-4-6-8-21)28-14-10-24(37-28)20-26-12-16-30(34)39-26/h4-20,36,39H,1-3H3/b23-19-,24-20-,25-19-,26-20-,33-27-,33-28-,34-29-,34-30-
InChIKeyYGKXVGYSJQYPSJ-SZIPMURYSA-N
XLogP8.02
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (CID 135475996) is 5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is COc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC.
What is the InChIKey of 5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is YGKXVGYSJQYPSJ-SZIPMURYSA-N. The full InChI is InChI=1S/C35H28N4O3/c1-40-31-17-22(18-32(41-2)35(31)42-3)34-29-15-11-25(38-29)19-23-9-13-27(36-23)33(21-7-5-4-6-8-21)28-14-10-24(37-28)20-26-12-16-30(34)39-26/h4-20,36,39H,1-3H3/b23-19-,24-20-,25-19-,26-20-,33-27-,33-28-,34-29-,34-30-.
What are the key properties of 5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 552.63 g/mol, XLogP of 8.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135475996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).