13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin

C24H22N4O2 — CID 174439177

IUPAC13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin
SMILES[2H]c1c(OC)c2cc3nc(cc4ccc(cc5nc(cc1n2CC)C=C5)[nH]4)C(OC)=C3
InChIInChI=1S/C24H22N4O2/c1-4-28-20-10-17-7-5-15(25-17)9-16-6-8-18(26-16)11-21-23(29-2)13-19(27-21)12-22(28)24(14-20)30-3/h5-14,26H,4H2,1-3H3/b15-9-,16-9-,17-10-,18-11-,19-12-,20-10-,21-11-,22-12-/i14D
InChIKeyZEBYNQXUMRQJEG-XWHJKJLQSA-N
MW399.47 g/mol
LogP5.13
Rot. Bonds3

About 13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin

13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin (PubChem CID 174439177) has the molecular formula C24H22N4O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin.

Molecular Properties

Compound Name13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin
PubChem CID174439177
Molecular FormulaC24H22N4O2
Molecular Weight399.47 g/mol
Exact Mass399.18
IUPAC Name13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin
SMILES[2H]c1c(OC)c2cc3nc(cc4ccc(cc5nc(cc1n2CC)C=C5)[nH]4)C(OC)=C3
InChIInChI=1S/C24H22N4O2/c1-4-28-20-10-17-7-5-15(25-17)9-16-6-8-18(26-16)11-21-23(29-2)13-19(27-21)12-22(28)24(14-20)30-3/h5-14,26H,4H2,1-3H3/b15-9-,16-9-,17-10-,18-11-,19-12-,20-10-,21-11-,22-12-/i14D
InChIKeyZEBYNQXUMRQJEG-XWHJKJLQSA-N
XLogP5.13
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin?
The IUPAC name of 13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin (CID 174439177) is 13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin.
What is the SMILES notation for 13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin?
The canonical SMILES for 13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin is [2H]c1c(OC)c2cc3nc(cc4ccc(cc5nc(cc1n2CC)C=C5)[nH]4)C(OC)=C3.
What is the InChIKey of 13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin?
The InChIKey is ZEBYNQXUMRQJEG-XWHJKJLQSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-4-28-20-10-17-7-5-15(25-17)9-16-6-8-18(26-16)11-21-23(29-2)13-19(27-21)12-22(28)24(14-20)30-3/h5-14,26H,4H2,1-3H3/b15-9-,16-9-,17-10-,18-11-,19-12-,20-10-,21-11-,22-12-/i14D.
What are the key properties of 13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin?
13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin has a molecular weight of 399.47 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin is sourced from PubChem (CID 174439177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).