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

C44H42HfN2S — CID 164848435

IUPACbenzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene
SMILESCc1cc(C)c(-c2cccc3sc([N-]Cc4ccccc4)nc23)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
InChIInChI=1S/C23H21N2S.3C7H7.Hf/c1-15-12-16(2)21(17(3)13-15)19-10-7-11-20-22(19)25-23(26-20)24-14-18-8-5-4-6-9-18;3*1-7-5-3-2-4-6-7;/h4-13H,14H2,1-3H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyATFCHUVLBGOQKR-UHFFFAOYSA-N
MW809.39 g/mol
LogP12.70
Rot. Bonds4

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

benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene (PubChem CID 164848435) has the molecular formula C44H42HfN2S and a molecular weight of 809.39 g/mol. Its IUPAC name is benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene.

Molecular Properties

Compound Namebenzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene
PubChem CID164848435
Molecular FormulaC44H42HfN2S
Molecular Weight809.39 g/mol
Exact Mass810.25
IUPAC Namebenzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene
SMILESCc1cc(C)c(-c2cccc3sc([N-]Cc4ccccc4)nc23)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
InChIInChI=1S/C23H21N2S.3C7H7.Hf/c1-15-12-16(2)21(17(3)13-15)19-10-7-11-20-22(19)25-23(26-20)24-14-18-8-5-4-6-9-18;3*1-7-5-3-2-4-6-7;/h4-13H,14H2,1-3H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyATFCHUVLBGOQKR-UHFFFAOYSA-N
XLogP12.70
TPSA26.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.39
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+)
CID 164848440
bis(benzyl-[6-(2,4,6-trimethylphenyl)pyrazin-2-yl]azanide);methanidylbenzene;zirconium(2+)
CID 155617079
4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine
CID 163209348
[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
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
benzene;tetrakis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);bis(manganese(2+))
CID 139162852
N-benzyl-4,6-dimethyl-1,3-benzothiazol-2-amine
CID 2376092
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989757
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene?
The IUPAC name of benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene (CID 164848435) is benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene.
What is the SMILES notation for benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene?
The canonical SMILES for benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene is Cc1cc(C)c(-c2cccc3sc([N-]Cc4ccccc4)nc23)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].
What is the InChIKey of benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene?
The InChIKey is ATFCHUVLBGOQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2S.3C7H7.Hf/c1-15-12-16(2)21(17(3)13-15)19-10-7-11-20-22(19)25-23(26-20)24-14-18-8-5-4-6-9-18;3*1-7-5-3-2-4-6-7;/h4-13H,14H2,1-3H3;3*2-6H,1H2;/q4*-1;+4.
What are the key properties of benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene?
benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene has a molecular weight of 809.39 g/mol, XLogP of 12.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene is sourced from PubChem (CID 164848435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).