(1R,4S)-1,2,3,4,21,23-hexahydroporphyrin

C20H18N4 — CID 91614379

IUPAC(1R,4S)-1,2,3,4,21,23-hexahydroporphyrin
SMILESC1=CC2=NC1=C[C@@H]1CC[C@H](C=C3C=CC(=N3)C=c3ccc([nH]3)=C2)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/h1-6,9-12,19-21,24H,7-8H2/t19-,20+
InChIKeyRZFDLDWSAAUYFW-BGYRXZFFSA-N
MW314.39 g/mol
LogP1.50
Rot. Bonds

About (1R,4S)-1,2,3,4,21,23-hexahydroporphyrin

(1R,4S)-1,2,3,4,21,23-hexahydroporphyrin (PubChem CID 91614379) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1R,4S)-1,2,3,4,21,23-hexahydroporphyrin.

Molecular Properties

Compound Name(1R,4S)-1,2,3,4,21,23-hexahydroporphyrin
PubChem CID91614379
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC Name(1R,4S)-1,2,3,4,21,23-hexahydroporphyrin
SMILESC1=CC2=NC1=C[C@@H]1CC[C@H](C=C3C=CC(=N3)C=c3ccc([nH]3)=C2)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/h1-6,9-12,19-21,24H,7-8H2/t19-,20+
InChIKeyRZFDLDWSAAUYFW-BGYRXZFFSA-N
XLogP1.50
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6,7,8,9,22,24-hexahydroporphyrin-2-ol
CID 150231789
1,2,3,4,5,6,7,8,9,21,22,23-dodecahydroporphyrin
CID 66595308
5-chloro-1,2,3,4,21,23-hexahydroporphyrin
CID 67151943
1,2,21,23-tetrahydroporphyrin
CID 66788511
(5Z,10Z,14Z,19Z)-1,2,21,23-tetrahydroporphyrin;hydrate
CID 141327229
21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc
CID 174770463
21,22-dihydro-1H-porphyrin-2-one;titanium
CID 174981692
21,22-dihydro-1H-porphyrin-2-one;platinum
CID 173314359
(23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene
CID 87268809
(5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin
CID 163561716
1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin
CID 172746201
22,24-dihydro-21H-porphyrin-2-ylidenehydrazine
CID 154020327

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,2,3,4,21,23-hexahydroporphyrin?
The IUPAC name of (1R,4S)-1,2,3,4,21,23-hexahydroporphyrin (CID 91614379) is (1R,4S)-1,2,3,4,21,23-hexahydroporphyrin.
What is the SMILES notation for (1R,4S)-1,2,3,4,21,23-hexahydroporphyrin?
The canonical SMILES for (1R,4S)-1,2,3,4,21,23-hexahydroporphyrin is C1=CC2=NC1=C[C@@H]1CC[C@H](C=C3C=CC(=N3)C=c3ccc([nH]3)=C2)N1.
What is the InChIKey of (1R,4S)-1,2,3,4,21,23-hexahydroporphyrin?
The InChIKey is RZFDLDWSAAUYFW-BGYRXZFFSA-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/h1-6,9-12,19-21,24H,7-8H2/t19-,20+.
What are the key properties of (1R,4S)-1,2,3,4,21,23-hexahydroporphyrin?
(1R,4S)-1,2,3,4,21,23-hexahydroporphyrin has a molecular weight of 314.39 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,2,3,4,21,23-hexahydroporphyrin is sourced from PubChem (CID 91614379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).