1,2,3,4,5,6,21,23-octahydroporphyrin

C20H20N4 — CID 67492331

IUPAC1,2,3,4,5,6,21,23-octahydroporphyrin
SMILESC1=CC2=NC1=CC1CCC(CC3C=CC(=N3)C=c3ccc([nH]3)=C2)N1
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/h1-6,9-11,18-21,24H,7-8,12H2
InChIKeyOSBDSLFKMMKLKM-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.37
Rot. Bonds

About 1,2,3,4,5,6,21,23-octahydroporphyrin

1,2,3,4,5,6,21,23-octahydroporphyrin (PubChem CID 67492331) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1,2,3,4,5,6,21,23-octahydroporphyrin.

Molecular Properties

Compound Name1,2,3,4,5,6,21,23-octahydroporphyrin
PubChem CID67492331
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name1,2,3,4,5,6,21,23-octahydroporphyrin
SMILESC1=CC2=NC1=CC1CCC(CC3C=CC(=N3)C=c3ccc([nH]3)=C2)N1
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/h1-6,9-11,18-21,24H,7-8,12H2
InChIKeyOSBDSLFKMMKLKM-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,21,23-octahydroporphyrin?
The IUPAC name of 1,2,3,4,5,6,21,23-octahydroporphyrin (CID 67492331) is 1,2,3,4,5,6,21,23-octahydroporphyrin.
What is the SMILES notation for 1,2,3,4,5,6,21,23-octahydroporphyrin?
The canonical SMILES for 1,2,3,4,5,6,21,23-octahydroporphyrin is C1=CC2=NC1=CC1CCC(CC3C=CC(=N3)C=c3ccc([nH]3)=C2)N1.
What is the InChIKey of 1,2,3,4,5,6,21,23-octahydroporphyrin?
The InChIKey is OSBDSLFKMMKLKM-UHFFFAOYSA-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/h1-6,9-11,18-21,24H,7-8,12H2.
What are the key properties of 1,2,3,4,5,6,21,23-octahydroporphyrin?
1,2,3,4,5,6,21,23-octahydroporphyrin has a molecular weight of 316.41 g/mol, XLogP of 1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,21,23-octahydroporphyrin is sourced from PubChem (CID 67492331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).