5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane

C70H106N4S — CID 165013385

IUPAC5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane
SMILESCC.CC.CC.CC.CC.CC(C)(C)c1ccc2c(c1)CC=C2.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1ccc2scnc2c1
InChIInChI=1S/C13H18.C13H16.C12H15N.C11H14N2.C11H13NS.5C2H6/c2*1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;5*1-2/h7-9H,4-6H2,1-3H3;4-5,7-9H,6H2,1-3H3;4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;5*1-2H3
InChIKeyKAPLBNUGWCEBPN-UHFFFAOYSA-N
MW1035.71 g/mol
LogP22.08
Rot. Bonds

About 5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane

5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane (PubChem CID 165013385) has the molecular formula C70H106N4S and a molecular weight of 1035.71 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane
PubChem CID165013385
Molecular FormulaC70H106N4S
Molecular Weight1035.71 g/mol
Exact Mass1034.81
IUPAC Name5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane
SMILESCC.CC.CC.CC.CC.CC(C)(C)c1ccc2c(c1)CC=C2.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1ccc2scnc2c1
InChIInChI=1S/C13H18.C13H16.C12H15N.C11H14N2.C11H13NS.5C2H6/c2*1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;5*1-2/h7-9H,4-6H2,1-3H3;4-5,7-9H,6H2,1-3H3;4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;5*1-2H3
InChIKeyKAPLBNUGWCEBPN-UHFFFAOYSA-N
XLogP22.08
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.71
LogP ≤ 522.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane 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

6-tert-butyl-1H-indene;6-tert-butylquinoxaline
CID 161072666
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1H-isoindole
CID 160793170
5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 25196116
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-isoindole;2-tert-butylquinoline;8-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 158407732
1H-indeno[5,4-f][1,3]benzothiazole
CID 57349461
1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene
CID 159812743
methane;5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-benzotriazole;6-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole;5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;6-propan-2-yl-1H-pyrazolo[4,5-b]pyridine;6-propan-2-yl-1H-pyrazolo[5,4-b]pyridine;6-propan-2-yl-1H-pyrazolo[4,3-c]pyridine;6-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidine;8-propan-2-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;5-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;8-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;3-propan-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 165006370
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane
CID 167669523
ethane;methane;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,2-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1H-indazole;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole;5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylpyridine;6-propan-2-ylquinazoline;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;6-propan-2-yl-2,3,4,9-tetrahydro-1H-fluorene
CID 165036059
6-[2-(2,3-dihydro-1H-inden-5-yloxy)ethoxy]-1H-indole
CID 91088145

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane?
The IUPAC name of 5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane (CID 165013385) is 5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane.
What is the SMILES notation for 5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane?
The canonical SMILES for 5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane is CC.CC.CC.CC.CC.CC(C)(C)c1ccc2c(c1)CC=C2.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1ccc2scnc2c1.
What is the InChIKey of 5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane?
The InChIKey is KAPLBNUGWCEBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C13H16.C12H15N.C11H14N2.C11H13NS.5C2H6/c2*1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;5*1-2/h7-9H,4-6H2,1-3H3;4-5,7-9H,6H2,1-3H3;4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;5*1-2H3.
What are the key properties of 5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane?
5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane has a molecular weight of 1035.71 g/mol, XLogP of 22.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane is sourced from PubChem (CID 165013385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).