21,23-dihydroporphyrin;trihydrochloride

C20H17Cl3N4 — CID 172691359

IUPAC21,23-dihydroporphyrin;trihydrochloride
SMILESC1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3.Cl.Cl.Cl
InChIInChI=1S/C20H14N4.3ClH/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;;;/h1-12,21,24H;3*1H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;
InChIKeyBSKQVVCSPGDHOB-PWUAHTGRSA-N
MW419.74 g/mol
LogP5.92
Rot. Bonds

About 21,23-dihydroporphyrin;trihydrochloride

21,23-dihydroporphyrin;trihydrochloride (PubChem CID 172691359) has the molecular formula C20H17Cl3N4 and a molecular weight of 419.74 g/mol. Its IUPAC name is 21,23-dihydroporphyrin;trihydrochloride.

Molecular Properties

Compound Name21,23-dihydroporphyrin;trihydrochloride
PubChem CID172691359
Molecular FormulaC20H17Cl3N4
Molecular Weight419.74 g/mol
Exact Mass418.05
IUPAC Name21,23-dihydroporphyrin;trihydrochloride
SMILESC1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3.Cl.Cl.Cl
InChIInChI=1S/C20H14N4.3ClH/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;;;/h1-12,21,24H;3*1H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;
InChIKeyBSKQVVCSPGDHOB-PWUAHTGRSA-N
XLogP5.92
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 21123910
CID 175757831
CID 175757831
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CID 175060320
azane;21,22-dihydroporphyrin;iron
CID 175545548
21,22-dihydroporphyrin;ethene
CID 158658158
bis(21,22-dihydroporphyrin);nickel;vanadium
CID 175299729
disodium;21,22-dihydroporphyrin;hydride
CID 174339672
dizinc;21,22-dihydroporphyrin;tetraiodide
CID 173436903
azane;21,22-dihydroporphyrin;zinc
CID 175189190
21,22-dihydroporphyrin;methanone;ruthenium(1+)
CID 175593916
21,22-dihydroporphyrin;pyrazine
CID 175426535
difluoromanganese;21,22-dihydroporphyrin
CID 71270819

Frequently Asked Questions

What is the IUPAC name of 21,23-dihydroporphyrin;trihydrochloride?
The IUPAC name of 21,23-dihydroporphyrin;trihydrochloride (CID 172691359) is 21,23-dihydroporphyrin;trihydrochloride.
What is the SMILES notation for 21,23-dihydroporphyrin;trihydrochloride?
The canonical SMILES for 21,23-dihydroporphyrin;trihydrochloride is C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3.Cl.Cl.Cl.
What is the InChIKey of 21,23-dihydroporphyrin;trihydrochloride?
The InChIKey is BSKQVVCSPGDHOB-PWUAHTGRSA-N. The full InChI is InChI=1S/C20H14N4.3ClH/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;;;/h1-12,21,24H;3*1H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;.
What are the key properties of 21,23-dihydroporphyrin;trihydrochloride?
21,23-dihydroporphyrin;trihydrochloride has a molecular weight of 419.74 g/mol, XLogP of 5.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21,23-dihydroporphyrin;trihydrochloride is sourced from PubChem (CID 172691359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).