benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one)

C46H55CoN4O4-5 — CID 90198432

IUPACbenzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one)
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.[Co].[c-]1ccccc1
InChIInChI=1S/C20H14N4.C6H5.4C5H9O.Co/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-4-6-5-3-1;4*1-5(2,3)4-6;/h1-12,21-22H;1-5H;4*1-3H3;/q;5*-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;;
InChIKeyHXSZNKAXUGUOQU-KCZIOIDGSA-N
MW786.90 g/mol
LogP10.71
Rot. Bonds

About benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one)

benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one) (PubChem CID 90198432) has the molecular formula C46H55CoN4O4-5 and a molecular weight of 786.90 g/mol. Its IUPAC name is benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one).

Molecular Properties

Compound Namebenzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one)
PubChem CID90198432
Molecular FormulaC46H55CoN4O4-5
Molecular Weight786.90 g/mol
Exact Mass786.36
IUPAC Namebenzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one)
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.[Co].[c-]1ccccc1
InChIInChI=1S/C20H14N4.C6H5.4C5H9O.Co/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-4-6-5-3-1;4*1-5(2,3)4-6;/h1-12,21-22H;1-5H;4*1-3H3;/q;5*-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;;
InChIKeyHXSZNKAXUGUOQU-KCZIOIDGSA-N
XLogP10.71
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.90
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one)?
The IUPAC name of benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one) (CID 90198432) is benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one).
What is the SMILES notation for benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one)?
The canonical SMILES for benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one) is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.[Co].[c-]1ccccc1.
What is the InChIKey of benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one)?
The InChIKey is HXSZNKAXUGUOQU-KCZIOIDGSA-N. The full InChI is InChI=1S/C20H14N4.C6H5.4C5H9O.Co/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-4-6-5-3-1;4*1-5(2,3)4-6;/h1-12,21-22H;1-5H;4*1-3H3;/q;5*-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;;.
What are the key properties of benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one)?
benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one) has a molecular weight of 786.90 g/mol, XLogP of 10.71, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cobalt;21,22-dihydroporphyrin;tetrakis(2,2-dimethylpropan-1-one) is sourced from PubChem (CID 90198432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).