5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

C29H24N4O3 — CID 174499207

IUPAC5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(OC)c(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)cc1OC
InChIInChI=1S/C29H24N4O3/c1-34-26-16-28(36-3)27(35-2)15-23(26)29-24-10-8-21(32-24)13-19-6-4-17(30-19)12-18-5-7-20(31-18)14-22-9-11-25(29)33-22/h4-16,30,33H,1-3H3/b17-12-,18-12-,19-13-,20-14-,21-13-,22-14-,29-24-,29-25-
InChIKeyIGGCLBRZOUMMRD-MATTUZATSA-N
MW476.54 g/mol
LogP6.35
Rot. Bonds4

About 5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 174499207) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID174499207
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(OC)c(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)cc1OC
InChIInChI=1S/C29H24N4O3/c1-34-26-16-28(36-3)27(35-2)15-23(26)29-24-10-8-21(32-24)13-19-6-4-17(30-19)12-18-5-7-20(31-18)14-22-9-11-25(29)33-22/h4-16,30,33H,1-3H3/b17-12-,18-12-,19-13-,20-14-,21-13-,22-14-,29-24-,29-25-
InChIKeyIGGCLBRZOUMMRD-MATTUZATSA-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

5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
5-[8-(21,23-dihydroporphyrin-5-yl)biphenylen-1-yl]-21,23-dihydroporphyrin
CID 137270214
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161
4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline
CID 10908866
5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt
CID 159060149
5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 141235016
5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin
CID 163359228
5,10,15-tris(2-dodecoxyphenyl)-21,23-dihydroporphyrin
CID 136682901
2,12,17,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
CID 137270207
10,20-dimethyl-21,22-dihydroporphyrin
CID 173103171

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (CID 174499207) is 5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is COc1cc(OC)c(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)cc1OC.
What is the InChIKey of 5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is IGGCLBRZOUMMRD-MATTUZATSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-34-26-16-28(36-3)27(35-2)15-23(26)29-24-10-8-21(32-24)13-19-6-4-17(30-19)12-18-5-7-20(31-18)14-22-9-11-25(29)33-22/h4-16,30,33H,1-3H3/b17-12-,18-12-,19-13-,20-14-,21-13-,22-14-,29-24-,29-25-.
What are the key properties of 5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
5-(2,4,5-trimethoxyphenyl)-21,23-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 5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 174499207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).