2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin

C28H22N4O2 — CID 22228529

IUPAC2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin
SMILESCOc1cc(OC)cc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)c1
InChIInChI=1S/C28H22N4O2/c1-33-25-9-17(10-26(16-25)34-2)27-14-24-13-22-6-5-20(30-22)11-18-3-4-19(29-18)12-21-7-8-23(31-21)15-28(27)32-24/h3-16,30,32H,1-2H3/b18-11-,19-12-,20-11-,21-12-,22-13-,23-15-,24-13-,28-15-
InChIKeyYHKOZUYYQBIDSQ-TZCBIZDUSA-N
MW446.51 g/mol
LogP6.34
Rot. Bonds3

About 2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin

2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin (PubChem CID 22228529) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin
PubChem CID22228529
Molecular FormulaC28H22N4O2
Molecular Weight446.51 g/mol
Exact Mass446.17
IUPAC Name2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin
SMILESCOc1cc(OC)cc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)c1
InChIInChI=1S/C28H22N4O2/c1-33-25-9-17(10-26(16-25)34-2)27-14-24-13-22-6-5-20(30-22)11-18-3-4-19(29-18)12-21-7-8-23(31-21)15-28(27)32-24/h3-16,30,32H,1-2H3/b18-11-,19-12-,20-11-,21-12-,22-13-,23-15-,24-13-,28-15-
InChIKeyYHKOZUYYQBIDSQ-TZCBIZDUSA-N
XLogP6.34
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 22228528
argon;2-phenyl-21,22-dihydroporphyrin
CID 174855611
2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin
CID 172831949
2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin
CID 160670225
2-iodo-21,22-dihydroporphyrin;iron
CID 175161972
cobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene
CID 174404824
2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol
CID 141443463
3-(21,22-dihydroporphyrin-2-yl)aniline;manganese
CID 175045676
azane;21,22-dihydroporphyrin;iron
CID 175545548
2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 23510854
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin (CID 22228529) is 2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin is COc1cc(OC)cc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin?
The InChIKey is YHKOZUYYQBIDSQ-TZCBIZDUSA-N. The full InChI is InChI=1S/C28H22N4O2/c1-33-25-9-17(10-26(16-25)34-2)27-14-24-13-22-6-5-20(30-22)11-18-3-4-19(29-18)12-21-7-8-23(31-21)15-28(27)32-24/h3-16,30,32H,1-2H3/b18-11-,19-12-,20-11-,21-12-,22-13-,23-15-,24-13-,28-15-.
What are the key properties of 2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin?
2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin has a molecular weight of 446.51 g/mol, XLogP of 6.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 22228529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).