2-ethyl-21,22-dihydroporphyrin;nickel

C22H18N4Ni — CID 174658544

IUPAC2-ethyl-21,22-dihydroporphyrin;nickel
SMILESCCc1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Ni]
InChIInChI=1S/C22H18N4.Ni/c1-2-14-9-21-12-19-6-5-17(24-19)10-15-3-4-16(23-15)11-18-7-8-20(25-18)13-22(14)26-21;/h3-13,24,26H,2H2,1H3;/b15-10-,16-11-,17-10-,18-11-,19-12-,20-13-,21-12-,22-13-;
InChIKeyBBBYOYDNPTUIFY-DIFMHJIJSA-N
MW397.11 g/mol
LogP5.22
Rot. Bonds1

About 2-ethyl-21,22-dihydroporphyrin;nickel

2-ethyl-21,22-dihydroporphyrin;nickel (PubChem CID 174658544) has the molecular formula C22H18N4Ni and a molecular weight of 397.11 g/mol. Its IUPAC name is 2-ethyl-21,22-dihydroporphyrin;nickel.

Molecular Properties

Compound Name2-ethyl-21,22-dihydroporphyrin;nickel
PubChem CID174658544
Molecular FormulaC22H18N4Ni
Molecular Weight397.11 g/mol
Exact Mass396.09
IUPAC Name2-ethyl-21,22-dihydroporphyrin;nickel
SMILESCCc1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Ni]
InChIInChI=1S/C22H18N4.Ni/c1-2-14-9-21-12-19-6-5-17(24-19)10-15-3-4-16(23-15)11-18-7-8-20(25-18)13-22(14)26-21;/h3-13,24,26H,2H2,1H3;/b15-10-,16-11-,17-10-,18-11-,19-12-,20-13-,21-12-,22-13-;
InChIKeyBBBYOYDNPTUIFY-DIFMHJIJSA-N
XLogP5.22
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.11
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-21,22-dihydroporphyrin;nickel?
The IUPAC name of 2-ethyl-21,22-dihydroporphyrin;nickel (CID 174658544) is 2-ethyl-21,22-dihydroporphyrin;nickel.
What is the SMILES notation for 2-ethyl-21,22-dihydroporphyrin;nickel?
The canonical SMILES for 2-ethyl-21,22-dihydroporphyrin;nickel is CCc1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Ni].
What is the InChIKey of 2-ethyl-21,22-dihydroporphyrin;nickel?
The InChIKey is BBBYOYDNPTUIFY-DIFMHJIJSA-N. The full InChI is InChI=1S/C22H18N4.Ni/c1-2-14-9-21-12-19-6-5-17(24-19)10-15-3-4-16(23-15)11-18-7-8-20(25-18)13-22(14)26-21;/h3-13,24,26H,2H2,1H3;/b15-10-,16-11-,17-10-,18-11-,19-12-,20-13-,21-12-,22-13-;.
What are the key properties of 2-ethyl-21,22-dihydroporphyrin;nickel?
2-ethyl-21,22-dihydroporphyrin;nickel has a molecular weight of 397.11 g/mol, XLogP of 5.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-21,22-dihydroporphyrin;nickel is sourced from PubChem (CID 174658544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).