benzene;21,22-dihydroporphyrin;nickel;hydrate

C26H22N4NiO — CID 174957949

IUPACbenzene;21,22-dihydroporphyrin;nickel;hydrate
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O.[Ni].c1ccccc1
InChIInChI=1S/C20H14N4.C6H6.Ni.H2O/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;1-2-4-6-5-3-1;;/h1-12,21-22H;1-6H;;1H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;
InChIKeyQKIZGVXNVZJDGP-PWUAHTGRSA-N
MW465.18 g/mol
LogP5.51
Rot. Bonds

About benzene;21,22-dihydroporphyrin;nickel;hydrate

benzene;21,22-dihydroporphyrin;nickel;hydrate (PubChem CID 174957949) has the molecular formula C26H22N4NiO and a molecular weight of 465.18 g/mol. Its IUPAC name is benzene;21,22-dihydroporphyrin;nickel;hydrate.

Molecular Properties

Compound Namebenzene;21,22-dihydroporphyrin;nickel;hydrate
PubChem CID174957949
Molecular FormulaC26H22N4NiO
Molecular Weight465.18 g/mol
Exact Mass464.11
IUPAC Namebenzene;21,22-dihydroporphyrin;nickel;hydrate
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O.[Ni].c1ccccc1
InChIInChI=1S/C20H14N4.C6H6.Ni.H2O/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;1-2-4-6-5-3-1;;/h1-12,21-22H;1-6H;;1H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;
InChIKeyQKIZGVXNVZJDGP-PWUAHTGRSA-N
XLogP5.51
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.18
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 175060320
azane;21,22-dihydroporphyrin;iron
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21,22-dihydroporphyrin;ethene
CID 158658158
dizinc;21,22-dihydroporphyrin;tetraiodide
CID 173436903
azane;21,22-dihydroporphyrin;zinc
CID 175189190
21,22-dihydroporphyrin;phenol
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Frequently Asked Questions

What is the IUPAC name of benzene;21,22-dihydroporphyrin;nickel;hydrate?
The IUPAC name of benzene;21,22-dihydroporphyrin;nickel;hydrate (CID 174957949) is benzene;21,22-dihydroporphyrin;nickel;hydrate.
What is the SMILES notation for benzene;21,22-dihydroporphyrin;nickel;hydrate?
The canonical SMILES for benzene;21,22-dihydroporphyrin;nickel;hydrate is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O.[Ni].c1ccccc1.
What is the InChIKey of benzene;21,22-dihydroporphyrin;nickel;hydrate?
The InChIKey is QKIZGVXNVZJDGP-PWUAHTGRSA-N. The full InChI is InChI=1S/C20H14N4.C6H6.Ni.H2O/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;1-2-4-6-5-3-1;;/h1-12,21-22H;1-6H;;1H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;.
What are the key properties of benzene;21,22-dihydroporphyrin;nickel;hydrate?
benzene;21,22-dihydroporphyrin;nickel;hydrate has a molecular weight of 465.18 g/mol, XLogP of 5.51, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;21,22-dihydroporphyrin;nickel;hydrate is sourced from PubChem (CID 174957949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).