2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol

C29H24N4O5 — CID 141443463

IUPAC2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol
SMILESCOc1ccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)cc1C(O)C(O)(O)O
InChIInChI=1S/C29H24N4O5/c1-38-27-9-2-16(10-25(27)28(34)29(35,36)37)24-14-23-13-21-6-5-19(31-21)11-17-3-4-18(30-17)12-20-7-8-22(32-20)15-26(24)33-23/h2-15,28,31,33-37H,1H3/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-
InChIKeyANYORELYFQNYMM-MSAGHTCWSA-N
MW508.53 g/mol
LogP4.00
Rot. Bonds4

About 2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol

2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol (PubChem CID 141443463) has the molecular formula C29H24N4O5 and a molecular weight of 508.53 g/mol. Its IUPAC name is 2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol.

Molecular Properties

Compound Name2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol
PubChem CID141443463
Molecular FormulaC29H24N4O5
Molecular Weight508.53 g/mol
Exact Mass508.17
IUPAC Name2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol
SMILESCOc1ccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)cc1C(O)C(O)(O)O
InChIInChI=1S/C29H24N4O5/c1-38-27-9-2-16(10-25(27)28(34)29(35,36)37)24-14-23-13-21-6-5-19(31-21)11-17-3-4-18(30-17)12-20-7-8-22(32-20)15-26(24)33-23/h2-15,28,31,33-37H,1H3/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-
InChIKeyANYORELYFQNYMM-MSAGHTCWSA-N
XLogP4.00
TPSA147.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 54.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 22228528
2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin
CID 22228529
3-(21,22-dihydroporphyrin-2-yl)aniline;manganese
CID 175045676
2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin
CID 160670225
CID 88628527
CID 88628527
2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 23510854
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
2-(2,5-difluorophenyl)-21,22-dihydroporphyrin
CID 174379617
5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 174499207
disodium;21,22-dihydroporphyrin;hydride
CID 174339672

Frequently Asked Questions

What is the IUPAC name of 2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol?
The IUPAC name of 2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol (CID 141443463) is 2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol.
What is the SMILES notation for 2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol?
The canonical SMILES for 2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol is COc1ccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)cc1C(O)C(O)(O)O.
What is the InChIKey of 2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol?
The InChIKey is ANYORELYFQNYMM-MSAGHTCWSA-N. The full InChI is InChI=1S/C29H24N4O5/c1-38-27-9-2-16(10-25(27)28(34)29(35,36)37)24-14-23-13-21-6-5-19(31-21)11-17-3-4-18(30-17)12-20-7-8-22(32-20)15-26(24)33-23/h2-15,28,31,33-37H,1H3/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-.
What are the key properties of 2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol?
2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol has a molecular weight of 508.53 g/mol, XLogP of 4.00, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol is sourced from PubChem (CID 141443463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).