1,4,9,21,22,24-hexahydroporphyrin

C20H18N4 — CID 67392543

IUPAC1,4,9,21,22,24-hexahydroporphyrin
SMILESC1=CC2=NC1=CC1C=CC(=CC3C=CC(C=c4ccc([nH]4)=C2)N3)N1
InChIInChI=1S/C20H18N4/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/h1-14,17,21-23H
InChIKeyGDKKHBFUNPWWHT-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.79
Rot. Bonds

About 1,4,9,21,22,24-hexahydroporphyrin

1,4,9,21,22,24-hexahydroporphyrin (PubChem CID 67392543) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1,4,9,21,22,24-hexahydroporphyrin.

Molecular Properties

Compound Name1,4,9,21,22,24-hexahydroporphyrin
PubChem CID67392543
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC Name1,4,9,21,22,24-hexahydroporphyrin
SMILESC1=CC2=NC1=CC1C=CC(=CC3C=CC(C=c4ccc([nH]4)=C2)N3)N1
InChIInChI=1S/C20H18N4/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/h1-14,17,21-23H
InChIKeyGDKKHBFUNPWWHT-UHFFFAOYSA-N
XLogP0.79
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,21,23-Hexahydroporphyrin
CID 54293560
1,4,21,23-Tetrahydroporphyrin
CID 57084381
21,23-Dihydroporphyrin
CID 66788511
Tetrahydroporphyrin
CID 87151173
Dihydroporphyrin
CID 88846811
Tetrahydrobilin
CID 129711304
Methylene porphyrin
CID 129735570
Platinioporphyrin
CID 129823900
1,2,3,22-Tetrahydroporphyrin
CID 135960442
Azaporphyrin
CID 136342648
Imidazolylporphyrin
CID 136393213
21,22,23,24-Tetrazapentacyclo[16.2.1.12,5.16,9.112,15]tetracosa-1(21),2(24),3,5,7,9,11,13,15,17,19-undecaene
CID 85612129

Frequently Asked Questions

What is the IUPAC name of 1,4,9,21,22,24-hexahydroporphyrin?
The IUPAC name of 1,4,9,21,22,24-hexahydroporphyrin (CID 67392543) is 1,4,9,21,22,24-hexahydroporphyrin.
What is the SMILES notation for 1,4,9,21,22,24-hexahydroporphyrin?
The canonical SMILES for 1,4,9,21,22,24-hexahydroporphyrin is C1=CC2=NC1=CC1C=CC(=CC3C=CC(C=c4ccc([nH]4)=C2)N3)N1.
What is the InChIKey of 1,4,9,21,22,24-hexahydroporphyrin?
The InChIKey is GDKKHBFUNPWWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4/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/h1-14,17,21-23H.
What are the key properties of 1,4,9,21,22,24-hexahydroporphyrin?
1,4,9,21,22,24-hexahydroporphyrin has a molecular weight of 314.39 g/mol, XLogP of 0.79, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,9,21,22,24-hexahydroporphyrin is sourced from PubChem (CID 67392543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).