nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide

C36H62N4Ni — CID 133108695

IUPACnickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide
SMILESCCC1=C(CC)C2CC3[N-]C(CC4NC(CC5[N-]C(CC1N2)C(CC)C5CC)C(CC)=C4CC)C(CC)C3CC.[Ni+2]
InChIInChI=1S/C36H62N4.Ni/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h21-22,27-36,38-39H,9-20H2,1-8H3;/q-2;+2
InChIKeyHCTOQDLLLGOMGN-UHFFFAOYSA-N
MW609.61 g/mol
LogP8.83
Rot. Bonds8

About nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide

nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide (PubChem CID 133108695) has the molecular formula C36H62N4Ni and a molecular weight of 609.61 g/mol. Its IUPAC name is nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide.

Molecular Properties

Compound Namenickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide
PubChem CID133108695
Molecular FormulaC36H62N4Ni
Molecular Weight609.61 g/mol
Exact Mass608.43
IUPAC Namenickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide
SMILESCCC1=C(CC)C2CC3[N-]C(CC4NC(CC5[N-]C(CC1N2)C(CC)C5CC)C(CC)=C4CC)C(CC)C3CC.[Ni+2]
InChIInChI=1S/C36H62N4.Ni/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h21-22,27-36,38-39H,9-20H2,1-8H3;/q-2;+2
InChIKeyHCTOQDLLLGOMGN-UHFFFAOYSA-N
XLogP8.83
TPSA52.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide with MolForge

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide?
The IUPAC name of nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide (CID 133108695) is nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide.
What is the SMILES notation for nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide?
The canonical SMILES for nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide is CCC1=C(CC)C2CC3[N-]C(CC4NC(CC5[N-]C(CC1N2)C(CC)C5CC)C(CC)=C4CC)C(CC)C3CC.[Ni+2].
What is the InChIKey of nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide?
The InChIKey is HCTOQDLLLGOMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4.Ni/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h21-22,27-36,38-39H,9-20H2,1-8H3;/q-2;+2.
What are the key properties of nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide?
nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide has a molecular weight of 609.61 g/mol, XLogP of 8.83, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diide is sourced from PubChem (CID 133108695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).