5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole

C54H77N3S — CID 159014061

IUPAC5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole
SMILESCC(C)C1=Cc2cc(C(C)(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1csc(C(C)C)n1
InChIInChI=1S/C16H22.C15H21N.C14H19N.C9H15NS/c1-11(2)13-8-12-6-7-15(16(3,4)5)10-14(12)9-13;1-10(2)13-8-11-6-7-12(15(3,4)5)9-14(11)16-13;1-9(2)11-5-6-12-8-13(10(3)4)15-14(12)7-11;1-6(2)8-5-11-9(10-8)7(3)4/h6-7,9-11H,8H2,1-5H3;6-7,9-10H,8H2,1-5H3;5-10,15H,1-4H3;5-7H,1-4H3
InChIKeyJSWBUFLSMBNLOM-UHFFFAOYSA-N
MW800.30 g/mol
LogP16.65
Rot. Bonds6

About 5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole

5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole (PubChem CID 159014061) has the molecular formula C54H77N3S and a molecular weight of 800.30 g/mol. Its IUPAC name is 5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole
PubChem CID159014061
Molecular FormulaC54H77N3S
Molecular Weight800.30 g/mol
Exact Mass799.58
IUPAC Name5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole
SMILESCC(C)C1=Cc2cc(C(C)(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1csc(C(C)C)n1
InChIInChI=1S/C16H22.C15H21N.C14H19N.C9H15NS/c1-11(2)13-8-12-6-7-15(16(3,4)5)10-14(12)9-13;1-10(2)13-8-11-6-7-12(15(3,4)5)9-14(11)16-13;1-9(2)11-5-6-12-8-13(10(3)4)15-14(12)7-11;1-6(2)8-5-11-9(10-8)7(3)4/h6-7,9-11H,8H2,1-5H3;6-7,9-10H,8H2,1-5H3;5-10,15H,1-4H3;5-7H,1-4H3
InChIKeyJSWBUFLSMBNLOM-UHFFFAOYSA-N
XLogP16.65
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.30
LogP ≤ 516.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

bis(6-tert-butyl-2-propan-2-yl-3H-indole);2,6-ditert-butyl-3H-indole;bis(2,6-di(propan-2-yl)-1H-benzimidazole);tris(2,6-di(propan-2-yl)-1H-indole)
CID 158523423
bis(2,6-ditert-butyl-3H-indole);2,6-di(propan-2-yl)-1H-benzimidazole;2,6-di(propan-2-yl)-1H-indole;2,6-di(propan-2-yl)-3H-indole
CID 159548511
bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole
CID 161140157
2,6-di(propan-2-yl)-1H-benzimidazole;2,6-di(propan-2-yl)-1H-indole;tris(2,6-di(propan-2-yl)-3H-indole)
CID 159570245
2,6-di(propan-2-yl)-1H-benzimidazole;bis(2,6-di(propan-2-yl)-1H-indole);bis(2,6-di(propan-2-yl)-3H-indole);methane
CID 161336227
2,6-di(propan-2-yl)-1,5-dihydropyrrolo[3,2-f]indole
CID 58566180
2,6-di(propan-2-yl)-1H-indole
CID 59835911
2,6-di(propan-2-yl)-3H-cyclopenta[b]naphthalene
CID 58565980
5-tert-butyl-2-methyl-1H-indene
CID 18314754
2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane
CID 161353337
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)imidazole;1,4-di(propan-2-yl)pyrazole;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;3,5-di(propan-2-yl)pyridine;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole
CID 162065002
5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole)
CID 161259846

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole?
The IUPAC name of 5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole (CID 159014061) is 5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole.
What is the SMILES notation for 5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole?
The canonical SMILES for 5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole is CC(C)C1=Cc2cc(C(C)(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1csc(C(C)C)n1.
What is the InChIKey of 5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole?
The InChIKey is JSWBUFLSMBNLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22.C15H21N.C14H19N.C9H15NS/c1-11(2)13-8-12-6-7-15(16(3,4)5)10-14(12)9-13;1-10(2)13-8-11-6-7-12(15(3,4)5)9-14(11)16-13;1-9(2)11-5-6-12-8-13(10(3)4)15-14(12)7-11;1-6(2)8-5-11-9(10-8)7(3)4/h6-7,9-11H,8H2,1-5H3;6-7,9-10H,8H2,1-5H3;5-10,15H,1-4H3;5-7H,1-4H3.
What are the key properties of 5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole?
5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole has a molecular weight of 800.30 g/mol, XLogP of 16.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-propan-2-yl-1H-indene;6-tert-butyl-2-propan-2-yl-3H-indole;2,6-di(propan-2-yl)-1H-indole;2,4-di(propan-2-yl)-1,3-thiazole is sourced from PubChem (CID 159014061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).