3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+)

C44H26N6NiO — CID 12000546

IUPAC3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+)
SMILES[N-]=[N+]=C1C2=NC(=C1[O-])/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([n-]1)=C/2c1ccccc1.[Ni+2]
InChIInChI=1S/C44H27N6O.Ni/c45-50-43-41-39(29-17-9-3-10-18-29)35-25-23-33(47-35)37(27-13-5-1-6-14-27)31-21-22-32(46-31)38(28-15-7-2-8-16-28)34-24-26-36(48-34)40(42(49-41)44(43)51)30-19-11-4-12-20-30;/h1-26H,(H-,46,47,48,49,51);/q-1;+2/p-1
InChIKeyBCNJGBFHHRCBIW-UHFFFAOYSA-M
MW713.43 g/mol
LogP5.59
Rot. Bonds4

About 3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+)

3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+) (PubChem CID 12000546) has the molecular formula C44H26N6NiO and a molecular weight of 713.43 g/mol. Its IUPAC name is 3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+).

Molecular Properties

Compound Name3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+)
PubChem CID12000546
Molecular FormulaC44H26N6NiO
Molecular Weight713.43 g/mol
Exact Mass712.15
IUPAC Name3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+)
SMILES[N-]=[N+]=C1C2=NC(=C1[O-])/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([n-]1)=C/2c1ccccc1.[Ni+2]
InChIInChI=1S/C44H27N6O.Ni/c45-50-43-41-39(29-17-9-3-10-18-29)35-25-23-33(47-35)37(27-13-5-1-6-14-27)31-21-22-32(46-31)38(28-15-7-2-8-16-28)34-24-26-36(48-34)40(42(49-41)44(43)51)30-19-11-4-12-20-30;/h1-26H,(H-,46,47,48,49,51);/q-1;+2/p-1
InChIKeyBCNJGBFHHRCBIW-UHFFFAOYSA-M
XLogP5.59
TPSA110.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+)
CID 73209184
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
CID 68871391
CID 54703010
CID 54703010
3-[15-(3-hydroxyphenyl)-10,20-diphenylporphyrin-5-yl]phenol
CID 69033109
3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
CID 175303867
copper;2-nitro-5,10,15,20-tetraphenylporphyrin
CID 174636839
4-diazo-2,5-diphenylpyrrole-3-carbonitrile
CID 10107157
tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate
CID 87529798
3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol
CID 135746572
copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate
CID 15967955
3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
CID 67838980

Frequently Asked Questions

What is the IUPAC name of 3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+)?
The IUPAC name of 3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+) (CID 12000546) is 3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+).
What is the SMILES notation for 3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+)?
The canonical SMILES for 3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+) is [N-]=[N+]=C1C2=NC(=C1[O-])/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([n-]1)=C/2c1ccccc1.[Ni+2].
What is the InChIKey of 3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+)?
The InChIKey is BCNJGBFHHRCBIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H27N6O.Ni/c45-50-43-41-39(29-17-9-3-10-18-29)35-25-23-33(47-35)37(27-13-5-1-6-14-27)31-21-22-32(46-31)38(28-15-7-2-8-16-28)34-24-26-36(48-34)40(42(49-41)44(43)51)30-19-11-4-12-20-30;/h1-26H,(H-,46,47,48,49,51);/q-1;+2/p-1.
What are the key properties of 3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+)?
3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+) has a molecular weight of 713.43 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+) is sourced from PubChem (CID 12000546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).