cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+)

C43H46N2SZr — CID 164848440

IUPACcyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+)
SMILESCc1cc(C)c(-c2cccc3sc([N-]C4CCCCC4)nc23)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C22H25N2S.3C7H7.Zr/c1-14-12-15(2)20(16(3)13-14)18-10-7-11-19-21(18)24-22(25-19)23-17-8-5-4-6-9-17;3*1-7-5-3-2-4-6-7;/h7,10-13,17H,4-6,8-9H2,1-3H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyQMXDZAOZDRBGHX-UHFFFAOYSA-N
MW714.15 g/mol
LogP12.83
Rot. Bonds3

About cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+)

cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+) (PubChem CID 164848440) has the molecular formula C43H46N2SZr and a molecular weight of 714.15 g/mol. Its IUPAC name is cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+).

Molecular Properties

Compound Namecyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+)
PubChem CID164848440
Molecular FormulaC43H46N2SZr
Molecular Weight714.15 g/mol
Exact Mass712.24
IUPAC Namecyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+)
SMILESCc1cc(C)c(-c2cccc3sc([N-]C4CCCCC4)nc23)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C22H25N2S.3C7H7.Zr/c1-14-12-15(2)20(16(3)13-14)18-10-7-11-19-21(18)24-22(25-19)23-17-8-5-4-6-9-17;3*1-7-5-3-2-4-6-7;/h7,10-13,17H,4-6,8-9H2,1-3H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyQMXDZAOZDRBGHX-UHFFFAOYSA-N
XLogP12.83
TPSA26.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.15
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+) with MolForge

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Related Compounds

(2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene
CID 164848455
benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene
CID 164848435
N-cyclohexyl-4-(2,6-dimethylphenyl)-1,3-benzothiazol-2-amine
CID 155748502
4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine
CID 163209348
1,3,5-trimethyl-2-(2-phenylphenyl)benzene
CID 18795387
benzenesulfonyl-(4-methyl-1,3-benzothiazol-2-yl)azanide
CID 2218568
4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole
CID 95910467
[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-[5-[[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]azanidyl]pentyl]azanide;hafnium;methanidylbenzene
CID 155617082
benzene;tetrakis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);bis(manganese(2+))
CID 139162852
CID 6394929
CID 6394929
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583
CID 137158148
CID 137158148

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+)?
The IUPAC name of cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+) (CID 164848440) is cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+).
What is the SMILES notation for cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+)?
The canonical SMILES for cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+) is Cc1cc(C)c(-c2cccc3sc([N-]C4CCCCC4)nc23)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].
What is the InChIKey of cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+)?
The InChIKey is QMXDZAOZDRBGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2S.3C7H7.Zr/c1-14-12-15(2)20(16(3)13-14)18-10-7-11-19-21(18)24-22(25-19)23-17-8-5-4-6-9-17;3*1-7-5-3-2-4-6-7;/h7,10-13,17H,4-6,8-9H2,1-3H3;3*2-6H,1H2;/q4*-1;+4.
What are the key properties of cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+)?
cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+) has a molecular weight of 714.15 g/mol, XLogP of 12.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+) is sourced from PubChem (CID 164848440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).