(5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin

C20H20N4 — CID 173043143

IUPAC(5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin
SMILESC1=C/C2=C/C3CCC(/C=c4/ccc([nH]4)=CC4=N/C(=C\C1=N2)CC4)N3
InChIInChI=1S/C20H20N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-2,7-12,15,17,21-22H,3-6H2/b13-9-,14-10?,18-12-,19-11-
InChIKeyHROKRVGEWOKDIH-UEBUPGHTSA-N
MW316.41 g/mol
LogP1.72
Rot. Bonds

About (5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin

(5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin (PubChem CID 173043143) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is (5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin.

Molecular Properties

Compound Name(5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin
PubChem CID173043143
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name(5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin
SMILESC1=C/C2=C/C3CCC(/C=c4/ccc([nH]4)=CC4=N/C(=C\C1=N2)CC4)N3
InChIInChI=1S/C20H20N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-2,7-12,15,17,21-22H,3-6H2/b13-9-,14-10?,18-12-,19-11-
InChIKeyHROKRVGEWOKDIH-UEBUPGHTSA-N
XLogP1.72
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin?
The IUPAC name of (5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin (CID 173043143) is (5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin.
What is the SMILES notation for (5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin?
The canonical SMILES for (5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin is C1=C/C2=C/C3CCC(/C=c4/ccc([nH]4)=CC4=N/C(=C\C1=N2)CC4)N3.
What is the InChIKey of (5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin?
The InChIKey is HROKRVGEWOKDIH-UEBUPGHTSA-N. The full InChI is InChI=1S/C20H20N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-2,7-12,15,17,21-22H,3-6H2/b13-9-,14-10?,18-12-,19-11-.
What are the key properties of (5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin?
(5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin has a molecular weight of 316.41 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,14Z,19Z)-1,2,3,4,12,13,21,22-octahydroporphyrin is sourced from PubChem (CID 173043143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).