5-chloro-1,2,3,4,21,23-hexahydroporphyrin

C20H17ClN4 — CID 67151943

IUPAC5-chloro-1,2,3,4,21,23-hexahydroporphyrin
SMILESClC1=C2C=CC(=N2)C=c2ccc([nH]2)=CC2=NC(=CC3CCC1N3)C=C2
InChIInChI=1S/C20H17ClN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-5,7,9-11,17,19,22,25H,6,8H2
InChIKeyOSRYTOXREFYUKU-UHFFFAOYSA-N
MW348.84 g/mol
LogP2.07
Rot. Bonds

About 5-chloro-1,2,3,4,21,23-hexahydroporphyrin

5-chloro-1,2,3,4,21,23-hexahydroporphyrin (PubChem CID 67151943) has the molecular formula C20H17ClN4 and a molecular weight of 348.84 g/mol. Its IUPAC name is 5-chloro-1,2,3,4,21,23-hexahydroporphyrin.

Molecular Properties

Compound Name5-chloro-1,2,3,4,21,23-hexahydroporphyrin
PubChem CID67151943
Molecular FormulaC20H17ClN4
Molecular Weight348.84 g/mol
Exact Mass348.11
IUPAC Name5-chloro-1,2,3,4,21,23-hexahydroporphyrin
SMILESClC1=C2C=CC(=N2)C=c2ccc([nH]2)=CC2=NC(=CC3CCC1N3)C=C2
InChIInChI=1S/C20H17ClN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-5,7,9-11,17,19,22,25H,6,8H2
InChIKeyOSRYTOXREFYUKU-UHFFFAOYSA-N
XLogP2.07
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,2,3,4,21,23-hexahydroporphyrin?
The IUPAC name of 5-chloro-1,2,3,4,21,23-hexahydroporphyrin (CID 67151943) is 5-chloro-1,2,3,4,21,23-hexahydroporphyrin.
What is the SMILES notation for 5-chloro-1,2,3,4,21,23-hexahydroporphyrin?
The canonical SMILES for 5-chloro-1,2,3,4,21,23-hexahydroporphyrin is ClC1=C2C=CC(=N2)C=c2ccc([nH]2)=CC2=NC(=CC3CCC1N3)C=C2.
What is the InChIKey of 5-chloro-1,2,3,4,21,23-hexahydroporphyrin?
The InChIKey is OSRYTOXREFYUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-5,7,9-11,17,19,22,25H,6,8H2.
What are the key properties of 5-chloro-1,2,3,4,21,23-hexahydroporphyrin?
5-chloro-1,2,3,4,21,23-hexahydroporphyrin has a molecular weight of 348.84 g/mol, XLogP of 2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,2,3,4,21,23-hexahydroporphyrin is sourced from PubChem (CID 67151943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).