(12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+)

C46H28N4NiO2 — CID 73209184

IUPAC(12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+)
SMILESO=CC1=CC2=N/C1=C(/c1ccccc1)C1=N/C(=C(/c3ccccc3)C3=CC(=C[O-])C(=N3)/C(c3ccccc3)=c3/cc/c([n-]3)=C/2c2ccccc2)C=C1.[Ni+2]
InChIInChI=1S/C46H30N4O2.Ni/c51-27-33-25-39-41(29-13-5-1-6-14-29)35-21-23-37(47-35)43(31-17-9-3-10-18-31)46-34(28-52)26-40(50-46)42(30-15-7-2-8-16-30)36-22-24-38(48-36)44(45(33)49-39)32-19-11-4-12-20-32;/h1-28H,(H2,47,48,49,50,51,52);/q;+2/p-2/b41-35-,41-39-,42-36-,42-40-,43-37-,44-38-,45-44-,46-43-;
InChIKeyDGVQSXRSGNYBAA-HMWFWNBOSA-L
MW727.45 g/mol
LogP6.05
Rot. Bonds5

About (12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+)

(12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+) (PubChem CID 73209184) has the molecular formula C46H28N4NiO2 and a molecular weight of 727.45 g/mol. Its IUPAC name is (12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+).

Molecular Properties

Compound Name(12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+)
PubChem CID73209184
Molecular FormulaC46H28N4NiO2
Molecular Weight727.45 g/mol
Exact Mass726.16
IUPAC Name(12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+)
SMILESO=CC1=CC2=N/C1=C(/c1ccccc1)C1=N/C(=C(/c3ccccc3)C3=CC(=C[O-])C(=N3)/C(c3ccccc3)=c3/cc/c([n-]3)=C/2c2ccccc2)C=C1.[Ni+2]
InChIInChI=1S/C46H30N4O2.Ni/c51-27-33-25-39-41(29-13-5-1-6-14-29)35-21-23-37(47-35)43(31-17-9-3-10-18-31)46-34(28-52)26-40(50-46)42(30-15-7-2-8-16-30)36-22-24-38(48-36)44(45(33)49-39)32-19-11-4-12-20-32;/h1-28H,(H2,47,48,49,50,51,52);/q;+2/p-2/b41-35-,41-39-,42-36-,42-40-,43-37-,44-38-,45-44-,46-43-;
InChIKeyDGVQSXRSGNYBAA-HMWFWNBOSA-L
XLogP6.05
TPSA91.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.45
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 12000546
copper;2-nitro-5,10,15,20-tetraphenylporphyrin
CID 174636839
4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde
CID 174830558
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
CID 54703010
CID 54703010
(E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol
CID 137147525
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
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[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
CID 68871391
(E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine
CID 10191682
oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide
CID 162450833
3-[15-(3-hydroxyphenyl)-10,20-diphenylporphyrin-5-yl]phenol
CID 69033109
3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
CID 175303867

Frequently Asked Questions

What is the IUPAC name of (12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+)?
The IUPAC name of (12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+) (CID 73209184) is (12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+).
What is the SMILES notation for (12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+)?
The canonical SMILES for (12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+) is O=CC1=CC2=N/C1=C(/c1ccccc1)C1=N/C(=C(/c3ccccc3)C3=CC(=C[O-])C(=N3)/C(c3ccccc3)=c3/cc/c([n-]3)=C/2c2ccccc2)C=C1.[Ni+2].
What is the InChIKey of (12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+)?
The InChIKey is DGVQSXRSGNYBAA-HMWFWNBOSA-L. The full InChI is InChI=1S/C46H30N4O2.Ni/c51-27-33-25-39-41(29-13-5-1-6-14-29)35-21-23-37(47-35)43(31-17-9-3-10-18-31)46-34(28-52)26-40(50-46)42(30-15-7-2-8-16-30)36-22-24-38(48-36)44(45(33)49-39)32-19-11-4-12-20-32;/h1-28H,(H2,47,48,49,50,51,52);/q;+2/p-2/b41-35-,41-39-,42-36-,42-40-,43-37-,44-38-,45-44-,46-43-;.
What are the key properties of (12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+)?
(12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+) has a molecular weight of 727.45 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+) is sourced from PubChem (CID 73209184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).