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

C45H44HfN2S — CID 164848455

IUPAC(2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene
SMILESCc1cc(C)c(-c2cccc3sc([N-]c4c(C)cccc4C)nc23)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
InChIInChI=1S/C24H23N2S.3C7H7.Hf/c1-14-12-17(4)21(18(5)13-14)19-10-7-11-20-23(19)26-24(27-20)25-22-15(2)8-6-9-16(22)3;3*1-7-5-3-2-4-6-7;/h6-13H,1-5H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyFBOXIDRCQJOQBA-UHFFFAOYSA-N
MW823.42 g/mol
LogP13.45
Rot. Bonds3

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

(2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene (PubChem CID 164848455) has the molecular formula C45H44HfN2S and a molecular weight of 823.42 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene
PubChem CID164848455
Molecular FormulaC45H44HfN2S
Molecular Weight823.42 g/mol
Exact Mass824.27
IUPAC Name(2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene
SMILESCc1cc(C)c(-c2cccc3sc([N-]c4c(C)cccc4C)nc23)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
InChIInChI=1S/C24H23N2S.3C7H7.Hf/c1-14-12-17(4)21(18(5)13-14)19-10-7-11-20-23(19)26-24(27-20)25-22-15(2)8-6-9-16(22)3;3*1-7-5-3-2-4-6-7;/h6-13H,1-5H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyFBOXIDRCQJOQBA-UHFFFAOYSA-N
XLogP13.45
TPSA26.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.42
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene
CID 164848435
cyclohexyl-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;methanidylbenzene;zirconium(4+)
CID 164848440
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
lithium [2,6-bis(2,4,6-trimethylphenyl)phenyl]-trimethylsilylazanide
CID 101398380
[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
N-cyclohexyl-4-(2,6-dimethylphenyl)-1,3-benzothiazol-2-amine
CID 155748502
CID 137158148
CID 137158148
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583
CID 134905872
CID 134905872

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene?
The IUPAC name of (2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene (CID 164848455) is (2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene?
The canonical SMILES for (2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene is Cc1cc(C)c(-c2cccc3sc([N-]c4c(C)cccc4C)nc23)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].
What is the InChIKey of (2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene?
The InChIKey is FBOXIDRCQJOQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2S.3C7H7.Hf/c1-14-12-17(4)21(18(5)13-14)19-10-7-11-20-23(19)26-24(27-20)25-22-15(2)8-6-9-16(22)3;3*1-7-5-3-2-4-6-7;/h6-13H,1-5H3;3*2-6H,1H2;/q4*-1;+4.
What are the key properties of (2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene?
(2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene has a molecular weight of 823.42 g/mol, XLogP of 13.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-yl]azanide;hafnium(4+);methanidylbenzene is sourced from PubChem (CID 164848455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).