sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide

C48H35Cl2F6N6NaO8 — CID 162203553

IUPACsodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide
SMILESCCC(C)O.O=C1C(Cl)=C(Cl)C(=O)c2ccccc21.O=[N+]([O-])c1cc(C(F)(F)F)ccc1/N=N/c1c(O)ccc2ccccc12.Oc1ccc2ccccc2c1-n1nc2ccc(C(F)(F)F)cc2n1.[Na+].[OH-]
InChIInChI=1S/C17H10F3N3O3.C17H10F3N3O.C10H4Cl2O2.C4H10O.Na.H2O/c18-17(19,20)11-6-7-13(14(9-11)23(25)26)21-22-16-12-4-2-1-3-10(12)5-8-15(16)24;18-17(19,20)11-6-7-13-14(9-11)22-23(21-13)16-12-4-2-1-3-10(12)5-8-15(16)24;11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13;1-3-4(2)5;;/h1-9,24H;1-9,24H;1-4H;4-5H,3H2,1-2H3;;1H2/q;;;;+1;/p-1/b22-21+;;;;;
InChIKeyZRWYYDFLZUBHQP-ISAXLUQXSA-M
MW1031.73 g/mol
LogP10.55
Rot. Bonds5

About sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide

sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide (PubChem CID 162203553) has the molecular formula C48H35Cl2F6N6NaO8 and a molecular weight of 1031.73 g/mol. Its IUPAC name is sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide.

Molecular Properties

Compound Namesodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide
PubChem CID162203553
Molecular FormulaC48H35Cl2F6N6NaO8
Molecular Weight1031.73 g/mol
Exact Mass1030.17
IUPAC Namesodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide
SMILESCCC(C)O.O=C1C(Cl)=C(Cl)C(=O)c2ccccc21.O=[N+]([O-])c1cc(C(F)(F)F)ccc1/N=N/c1c(O)ccc2ccccc12.Oc1ccc2ccccc2c1-n1nc2ccc(C(F)(F)F)cc2n1.[Na+].[OH-]
InChIInChI=1S/C17H10F3N3O3.C17H10F3N3O.C10H4Cl2O2.C4H10O.Na.H2O/c18-17(19,20)11-6-7-13(14(9-11)23(25)26)21-22-16-12-4-2-1-3-10(12)5-8-15(16)24;18-17(19,20)11-6-7-13-14(9-11)22-23(21-13)16-12-4-2-1-3-10(12)5-8-15(16)24;11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13;1-3-4(2)5;;/h1-9,24H;1-9,24H;1-4H;4-5H,3H2,1-2H3;;1H2/q;;;;+1;/p-1/b22-21+;;;;;
InChIKeyZRWYYDFLZUBHQP-ISAXLUQXSA-M
XLogP10.55
TPSA223.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.73
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide with MolForge

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Related Compounds

ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate
CID 3020408
sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol
CID 173461960
iridium;bis(2-naphthalen-1-yl-4-(trifluoromethyl)benzotriazole);1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol
CID 25032913
1-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 135571121
3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
CID 3559649
[1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 59307516
2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol
CID 136746762
1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455339
1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol
CID 137304056
sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
CID 136784995
3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid
CID 170921010
1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455353

Frequently Asked Questions

What is the IUPAC name of sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide?
The IUPAC name of sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide (CID 162203553) is sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide.
What is the SMILES notation for sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide?
The canonical SMILES for sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide is CCC(C)O.O=C1C(Cl)=C(Cl)C(=O)c2ccccc21.O=[N+]([O-])c1cc(C(F)(F)F)ccc1/N=N/c1c(O)ccc2ccccc12.Oc1ccc2ccccc2c1-n1nc2ccc(C(F)(F)F)cc2n1.[Na+].[OH-].
What is the InChIKey of sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide?
The InChIKey is ZRWYYDFLZUBHQP-ISAXLUQXSA-M. The full InChI is InChI=1S/C17H10F3N3O3.C17H10F3N3O.C10H4Cl2O2.C4H10O.Na.H2O/c18-17(19,20)11-6-7-13(14(9-11)23(25)26)21-22-16-12-4-2-1-3-10(12)5-8-15(16)24;18-17(19,20)11-6-7-13-14(9-11)22-23(21-13)16-12-4-2-1-3-10(12)5-8-15(16)24;11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13;1-3-4(2)5;;/h1-9,24H;1-9,24H;1-4H;4-5H,3H2,1-2H3;;1H2/q;;;;+1;/p-1/b22-21+;;;;;.
What are the key properties of sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide?
sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide has a molecular weight of 1031.73 g/mol, XLogP of 10.55, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butan-2-ol;2,3-dichloronaphthalene-1,4-dione;1-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]naphthalen-2-ol;1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-ol;hydroxide is sourced from PubChem (CID 162203553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).