2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane

C44H64N2S2 — CID 162211973

IUPAC2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane
SMILESC.CC(C)(C)c1cc2ccccc2[nH]1.Cc1ccc(C(C)(C)C)s1.Cc1ccc(C(C)(C)C)s1.Cn1c(C(C)(C)C)cc2ccccc21
InChIInChI=1S/C13H17N.C12H15N.2C9H14S.CH4/c1-13(2,3)12-9-10-7-5-6-8-11(10)14(12)4;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;2*1-7-5-6-8(10-7)9(2,3)4;/h5-9H,1-4H3;4-8,13H,1-3H3;2*5-6H,1-4H3;1H4
InChIKeyZSYSFWFWRFWYPU-UHFFFAOYSA-N
MW685.14 g/mol
LogP14.29
Rot. Bonds

About 2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane

2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane (PubChem CID 162211973) has the molecular formula C44H64N2S2 and a molecular weight of 685.14 g/mol. Its IUPAC name is 2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane.

Molecular Properties

Compound Name2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane
PubChem CID162211973
Molecular FormulaC44H64N2S2
Molecular Weight685.14 g/mol
Exact Mass684.45
IUPAC Name2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane
SMILESC.CC(C)(C)c1cc2ccccc2[nH]1.Cc1ccc(C(C)(C)C)s1.Cc1ccc(C(C)(C)C)s1.Cn1c(C(C)(C)C)cc2ccccc21
InChIInChI=1S/C13H17N.C12H15N.2C9H14S.CH4/c1-13(2,3)12-9-10-7-5-6-8-11(10)14(12)4;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;2*1-7-5-6-8(10-7)9(2,3)4;/h5-9H,1-4H3;4-8,13H,1-3H3;2*5-6H,1-4H3;1H4
InChIKeyZSYSFWFWRFWYPU-UHFFFAOYSA-N
XLogP14.29
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.14
LogP ≤ 514.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1H-indole;hydrofluoride
CID 163912177
benzene;2-methyl-1H-indole
CID 158804583
2-(2-piperazin-1-ylpropan-2-yl)-1H-indole
CID 116995174
2-tert-butyl-1,4-dimethylindole
CID 121356408
methane;2-methyl-1H-indole;1,2,3,5-tetramethylbenzene
CID 159710668
2-methyl-1H-indole;oxalic acid
CID 161360574
5-bromo-2-tert-butyl-1H-indole
CID 65337909
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-1-methylindol-5-yl)-N-methylcyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;methane
CID 161035427
2-(2-tert-butyl-1H-indol-5-yl)isoindole-1,3-dione
CID 168516972
2,5-dimethylthiophene;naphthalene
CID 91607393
CID 175336040
CID 175336040
2-tert-butyl-1-(methoxymethyl)indole
CID 25156356

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane?
The IUPAC name of 2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane (CID 162211973) is 2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane.
What is the SMILES notation for 2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane?
The canonical SMILES for 2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane is C.CC(C)(C)c1cc2ccccc2[nH]1.Cc1ccc(C(C)(C)C)s1.Cc1ccc(C(C)(C)C)s1.Cn1c(C(C)(C)C)cc2ccccc21.
What is the InChIKey of 2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane?
The InChIKey is ZSYSFWFWRFWYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C12H15N.2C9H14S.CH4/c1-13(2,3)12-9-10-7-5-6-8-11(10)14(12)4;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;2*1-7-5-6-8(10-7)9(2,3)4;/h5-9H,1-4H3;4-8,13H,1-3H3;2*5-6H,1-4H3;1H4.
What are the key properties of 2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane?
2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane has a molecular weight of 685.14 g/mol, XLogP of 14.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;bis(2-tert-butyl-5-methylthiophene);methane is sourced from PubChem (CID 162211973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).