cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol

C36H38CoN4O12S2 — CID 139171779

IUPACcobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
SMILESCO.CO.CO.CO.O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.[Co+2]
InChIInChI=1S/2C16H12N2O4S.4CH4O.Co/c2*19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;4*1-2;/h2*1-10,19H,(H,20,21,22);4*2H,1H3;/q;;;;;;+2/p-2/b2*18-17+;;;;;
InChIKeyPNHXEZRQGNJXJS-YILBYWLSSA-L
MW841.78 g/mol
LogP6.16
Rot. Bonds6

About cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol

cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol (PubChem CID 139171779) has the molecular formula C36H38CoN4O12S2 and a molecular weight of 841.78 g/mol. Its IUPAC name is cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol.

Molecular Properties

Compound Namecobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
PubChem CID139171779
Molecular FormulaC36H38CoN4O12S2
Molecular Weight841.78 g/mol
Exact Mass841.13
IUPAC Namecobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
SMILESCO.CO.CO.CO.O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.[Co+2]
InChIInChI=1S/2C16H12N2O4S.4CH4O.Co/c2*19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;4*1-2;/h2*1-10,19H,(H,20,21,22);4*2H,1H3;/q;;;;;;+2/p-2/b2*18-17+;;;;;
InChIKeyPNHXEZRQGNJXJS-YILBYWLSSA-L
XLogP6.16
TPSA285.22 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500841.78
LogP ≤ 56.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
CID 158079681
CID 170843851
CID 170843851
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
1-[[4-[[4-(hydroxymethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol
CID 149280827
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]-N-oxobenzenesulfonamide
CID 147622226
ethane;1-phenyldiazenylnaphthalen-2-ol
CID 136657953
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
sodium 6-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135666569
trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 135462996
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
1-[(2,3,5,6-tetramethyl-4-phenyldiazenylphenyl)diazenyl]naphthalen-2-ol
CID 135977813

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol?
The IUPAC name of cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol (CID 139171779) is cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol.
What is the SMILES notation for cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol?
The canonical SMILES for cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol is CO.CO.CO.CO.O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.[Co+2].
What is the InChIKey of cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol?
The InChIKey is PNHXEZRQGNJXJS-YILBYWLSSA-L. The full InChI is InChI=1S/2C16H12N2O4S.4CH4O.Co/c2*19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;4*1-2;/h2*1-10,19H,(H,20,21,22);4*2H,1H3;/q;;;;;;+2/p-2/b2*18-17+;;;;;.
What are the key properties of cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol?
cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol has a molecular weight of 841.78 g/mol, XLogP of 6.16, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol is sourced from PubChem (CID 139171779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).