2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin

C29H24N4O3 — CID 22228528

IUPAC2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
SMILESCOc1cc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)cc(OC)c1OC
InChIInChI=1S/C29H24N4O3/c1-34-27-10-17(11-28(35-2)29(27)36-3)25-15-24-14-22-7-6-20(31-22)12-18-4-5-19(30-18)13-21-8-9-23(32-21)16-26(25)33-24/h4-16,31,33H,1-3H3/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,26-16-
InChIKeyBJWYYYYWPNXGLF-QACVNNBASA-N
MW476.54 g/mol
LogP6.35
Rot. Bonds4

About 2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin

2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin (PubChem CID 22228528) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
PubChem CID22228528
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
SMILESCOc1cc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)cc(OC)c1OC
InChIInChI=1S/C29H24N4O3/c1-34-27-10-17(11-28(35-2)29(27)36-3)25-15-24-14-22-7-6-20(31-22)12-18-4-5-19(30-18)13-21-8-9-23(32-21)16-26(25)33-24/h4-16,31,33H,1-3H3/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,26-16-
InChIKeyBJWYYYYWPNXGLF-QACVNNBASA-N
XLogP6.35
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin
CID 22228529
2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin
CID 160670225
2-[5-(21,22-dihydroporphyrin-2-yl)-2-methoxyphenyl]ethane-1,1,1,2-tetrol
CID 141443463
7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 173083984
2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 23510854
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
CID 88628527
CID 88628527
2-(2,5-difluorophenyl)-21,22-dihydroporphyrin
CID 174379617
5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 174499207
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320
21,22-dihydroporphyrin;ethene
CID 158658158

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin (CID 22228528) is 2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin is COc1cc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin?
The InChIKey is BJWYYYYWPNXGLF-QACVNNBASA-N. The full InChI is InChI=1S/C29H24N4O3/c1-34-27-10-17(11-28(35-2)29(27)36-3)25-15-24-14-22-7-6-20(31-22)12-18-4-5-19(30-18)13-21-8-9-23(32-21)16-26(25)33-24/h4-16,31,33H,1-3H3/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,26-16-.
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin?
2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin has a molecular weight of 476.54 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 22228528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).