nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol

C38H24N4NiO — CID 139179806

IUPACnickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol
SMILESOc1c2ccc([n-]2)c(-c2ccccc2)c2ccc([n-]2)[c+](-c2ccccc2)c2ccc([n-]2)[c+](-c2ccccc2)c2ccc1[n-]2.[Ni+2]
InChIInChI=1S/C38H24N4O.Ni/c43-38-33-22-20-31(41-33)36(25-12-6-2-7-13-25)29-18-16-27(39-29)35(24-10-4-1-5-11-24)28-17-19-30(40-28)37(26-14-8-3-9-15-26)32-21-23-34(38)42-32;/h1-23,43H;/q-2;+2/b36-31-,38-33+;
InChIKeyRFBVDTYOODLEEI-DGWURSMKSA-N
MW611.33 g/mol
LogP8.52
Rot. Bonds3

About nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol

nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol (PubChem CID 139179806) has the molecular formula C38H24N4NiO and a molecular weight of 611.33 g/mol. Its IUPAC name is nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol.

Molecular Properties

Compound Namenickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol
PubChem CID139179806
Molecular FormulaC38H24N4NiO
Molecular Weight611.33 g/mol
Exact Mass610.13
IUPAC Namenickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol
SMILESOc1c2ccc([n-]2)c(-c2ccccc2)c2ccc([n-]2)[c+](-c2ccccc2)c2ccc([n-]2)[c+](-c2ccccc2)c2ccc1[n-]2.[Ni+2]
InChIInChI=1S/C38H24N4O.Ni/c43-38-33-22-20-31(41-33)36(25-12-6-2-7-13-25)29-18-16-27(39-29)35(24-10-4-1-5-11-24)28-17-19-30(40-28)37(26-14-8-3-9-15-26)32-21-23-34(38)42-32;/h1-23,43H;/q-2;+2/b36-31-,38-33+;
InChIKeyRFBVDTYOODLEEI-DGWURSMKSA-N
XLogP8.52
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.33
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol with MolForge

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Related Compounds

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CID 11768013
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CID 139143451
Methanol;nickel(2+);10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,20-diylium-21,22,23,24-tetraid-5-ol
CID 168334431
1-[6-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-phenylethanol;platinum
CID 59399109
(Z)-1-[6-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-phenylethenol;platinum
CID 59399212
(Z)-2-anthracen-9-yl-1-[6-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]ethenol;platinum
CID 59399223
[6-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-diphenylmethanol;platinum
CID 59399274
[2,2-Dibutyl-8-(4-ethenylphenyl)-12-[hydroxy-(4-methylphenyl)methyl]-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol
CID 11585728
[2,2-Dibutyl-12-[hydroxy-(4-methylphenyl)methyl]-8-(4-methylphenyl)-1,3-diaza-2-stannatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-4-yl]-(4-methylphenyl)methanol
CID 11686276
gold(3+);(1Z,10Z,14Z)-5,10,15,20-tetraphenylporphyrin-22,23,24-triid-5-ol
CID 15977414
phenyl-bis[6-[(E)-6-phenylhex-3-enyl]-2-pyridinyl]methanol
CID 102082281
(6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol
CID 177393491

Frequently Asked Questions

What is the IUPAC name of nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol?
The IUPAC name of nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol (CID 139179806) is nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol.
What is the SMILES notation for nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol?
The canonical SMILES for nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol is Oc1c2ccc([n-]2)c(-c2ccccc2)c2ccc([n-]2)[c+](-c2ccccc2)c2ccc([n-]2)[c+](-c2ccccc2)c2ccc1[n-]2.[Ni+2].
What is the InChIKey of nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol?
The InChIKey is RFBVDTYOODLEEI-DGWURSMKSA-N. The full InChI is InChI=1S/C38H24N4O.Ni/c43-38-33-22-20-31(41-33)36(25-12-6-2-7-13-25)29-18-16-27(39-29)35(24-10-4-1-5-11-24)28-17-19-30(40-28)37(26-14-8-3-9-15-26)32-21-23-34(38)42-32;/h1-23,43H;/q-2;+2/b36-31-,38-33+;.
What are the key properties of nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol?
nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol has a molecular weight of 611.33 g/mol, XLogP of 8.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);10,15,20-triphenylporphyrin-15,20-diylium-21,22,23,24-tetraid-5-ol is sourced from PubChem (CID 139179806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).