6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole

C24H22NSb — CID 169026338

IUPAC6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole
SMILES[C-]#[N+]c1ccc2c(c1)[Sb](c1ccccc1)c1c-2ccc(C)c1C(C)(C)C
InChIInChI=1S/C18H17N.C6H5.Sb/c1-13-6-7-15(12-17(13)18(2,3)4)14-8-10-16(19-5)11-9-14;1-2-4-6-5-3-1;/h6-8,10-11H,1-4H3;1-5H;
InChIKeySXJWBWQOCFNOSP-UHFFFAOYSA-N
MW446.21 g/mol
LogP4.34
Rot. Bonds1

About 6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole

6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole (PubChem CID 169026338) has the molecular formula C24H22NSb and a molecular weight of 446.21 g/mol. Its IUPAC name is 6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole.

Molecular Properties

Compound Name6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole
PubChem CID169026338
Molecular FormulaC24H22NSb
Molecular Weight446.21 g/mol
Exact Mass445.08
IUPAC Name6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole
SMILES[C-]#[N+]c1ccc2c(c1)[Sb](c1ccccc1)c1c-2ccc(C)c1C(C)(C)C
InChIInChI=1S/C18H17N.C6H5.Sb/c1-13-6-7-15(12-17(13)18(2,3)4)14-8-10-16(19-5)11-9-14;1-2-4-6-5-3-1;/h6-8,10-11H,1-4H3;1-5H;
InChIKeySXJWBWQOCFNOSP-UHFFFAOYSA-N
XLogP4.34
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.21
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-isocyano-1-methylbenzene
CID 159628061
6-tert-butyl-2-isocyano-7-methyldibenzotellurophene
CID 169026240
2-tert-butyl-1,3-dimethyl-4-phenylbenzene
CID 164927310
2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium
CID 176621919
1-isocyano-4-(2-methylphenyl)benzene
CID 20586732
1,3-ditert-butyl-5-isocyanoazulene
CID 86052658
cobalt;pentakis(1-isocyano-4-methylbenzene)
CID 6396157
isocyanobenzene;molybdenum
CID 76711828
4-tert-butyl-3,5,5-trimethylbenzo[b][1]benzogermole
CID 169026312
4-(4-isocyanophenyl)-1,2-dimethylbenzene
CID 146830010
azane;2,3-ditert-butyl-4-methylphenol
CID 174660935
5-isocyano-2-methylbenzenesulfonic acid
CID 58914066

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole?
The IUPAC name of 6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole (CID 169026338) is 6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole.
What is the SMILES notation for 6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole?
The canonical SMILES for 6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole is [C-]#[N+]c1ccc2c(c1)[Sb](c1ccccc1)c1c-2ccc(C)c1C(C)(C)C.
What is the InChIKey of 6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole?
The InChIKey is SXJWBWQOCFNOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N.C6H5.Sb/c1-13-6-7-15(12-17(13)18(2,3)4)14-8-10-16(19-5)11-9-14;1-2-4-6-5-3-1;/h6-8,10-11H,1-4H3;1-5H;.
What are the key properties of 6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole?
6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole has a molecular weight of 446.21 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole is sourced from PubChem (CID 169026338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).