5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin

C34H34N4O2 — CID 15510787

IUPAC5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin
SMILESCCC1=C(C)c2cc3ccc([nH]3)c(-c3cc(OC)cc(OC)c3)c3ccc(cc4nc(cc1n2)C(CC)=C4C)[nH]3
InChIInChI=1S/C34H34N4O2/c1-7-26-19(3)30-15-22-9-11-28(35-22)34(21-13-24(39-5)17-25(14-21)40-6)29-12-10-23(36-29)16-31-20(4)27(8-2)33(38-31)18-32(26)37-30/h9-18,35-36H,7-8H2,1-6H3/b22-15-,23-16-,30-15-,31-16-,32-18-,33-18-,34-28-,34-29-
InChIKeyFXYKOWDWEMKCAT-YRZSTELJSA-N
MW530.67 g/mol
LogP8.68
Rot. Bonds5

About 5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin

5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin (PubChem CID 15510787) has the molecular formula C34H34N4O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin
PubChem CID15510787
Molecular FormulaC34H34N4O2
Molecular Weight530.67 g/mol
Exact Mass530.27
IUPAC Name5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin
SMILESCCC1=C(C)c2cc3ccc([nH]3)c(-c3cc(OC)cc(OC)c3)c3ccc(cc4nc(cc1n2)C(CC)=C4C)[nH]3
InChIInChI=1S/C34H34N4O2/c1-7-26-19(3)30-15-22-9-11-28(35-22)34(21-13-24(39-5)17-25(14-21)40-6)29-12-10-23(36-29)16-31-20(4)27(8-2)33(38-31)18-32(26)37-30/h9-18,35-36H,7-8H2,1-6H3/b22-15-,23-16-,30-15-,31-16-,32-18-,33-18-,34-28-,34-29-
InChIKeyFXYKOWDWEMKCAT-YRZSTELJSA-N
XLogP8.68
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin?
The IUPAC name of 5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin (CID 15510787) is 5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin.
What is the SMILES notation for 5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin?
The canonical SMILES for 5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin is CCC1=C(C)c2cc3ccc([nH]3)c(-c3cc(OC)cc(OC)c3)c3ccc(cc4nc(cc1n2)C(CC)=C4C)[nH]3.
What is the InChIKey of 5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin?
The InChIKey is FXYKOWDWEMKCAT-YRZSTELJSA-N. The full InChI is InChI=1S/C34H34N4O2/c1-7-26-19(3)30-15-22-9-11-28(35-22)34(21-13-24(39-5)17-25(14-21)40-6)29-12-10-23(36-29)16-31-20(4)27(8-2)33(38-31)18-32(26)37-30/h9-18,35-36H,7-8H2,1-6H3/b22-15-,23-16-,30-15-,31-16-,32-18-,33-18-,34-28-,34-29-.
What are the key properties of 5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin?
5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin has a molecular weight of 530.67 g/mol, XLogP of 8.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethoxyphenyl)-13,17-diethyl-12,18-dimethyl-21,22-dihydroporphyrin is sourced from PubChem (CID 15510787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).