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)

C114H158N10 — CID 158523423

IUPACbis(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)
SMILESCC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2nc(C(C)C)[nH]c2c1.CC(C)c1ccc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/C16H23N.2C15H21N.3C14H19N.2C13H18N2/c1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;2*1-10(2)13-8-11-6-7-12(15(3,4)5)9-14(11)16-13;3*1-9(2)11-5-6-12-8-13(10(3)4)15-14(12)7-11;2*1-8(2)10-5-6-11-12(7-10)15-13(14-11)9(3)4/h7-8,10H,9H2,1-6H3;2*6-7,9-10H,8H2,1-5H3;3*5-10,15H,1-4H3;2*5-9H,1-4H3,(H,14,15)
InChIKeyHMMPYBMXLXVCIJ-UHFFFAOYSA-N
MW1668.59 g/mol
LogP34.06
Rot. Bonds12

About 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)

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) (PubChem CID 158523423) has the molecular formula C114H158N10 and a molecular weight of 1668.59 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis(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)
PubChem CID158523423
Molecular FormulaC114H158N10
Molecular Weight1668.59 g/mol
Exact Mass1667.27
IUPAC Namebis(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)
SMILESCC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2nc(C(C)C)[nH]c2c1.CC(C)c1ccc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/C16H23N.2C15H21N.3C14H19N.2C13H18N2/c1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;2*1-10(2)13-8-11-6-7-12(15(3,4)5)9-14(11)16-13;3*1-9(2)11-5-6-12-8-13(10(3)4)15-14(12)7-11;2*1-8(2)10-5-6-11-12(7-10)15-13(14-11)9(3)4/h7-8,10H,9H2,1-6H3;2*6-7,9-10H,8H2,1-5H3;3*5-10,15H,1-4H3;2*5-9H,1-4H3,(H,14,15)
InChIKeyHMMPYBMXLXVCIJ-UHFFFAOYSA-N
XLogP34.06
TPSA141.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001668.59
LogP ≤ 534.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 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) with MolForge

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Related Compounds

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
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
2,6-di(propan-2-yl)-1,5-dihydropyrrolo[3,2-f]indole
CID 58566180
CID 162266881
CID 162266881
2,6-di(propan-2-yl)-1H-indole
CID 59835911
2-methoxy-1-(6-propan-2-yl-1H-benzimidazol-2-yl)propan-1-amine
CID 123752331
2-propan-2-yl-6-[5-(4-propan-2-ylphenyl)thiophen-2-yl]-1H-benzimidazole
CID 59610419
2-methyl-6-propan-2-yl-1H-benzimidazole
CID 21069154
2-(methylamino)-1-(2-propan-2-yl-3H-benzimidazol-5-yl)ethanol
CID 82496150

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2nc(C(C)C)[nH]c2c1.CC(C)c1ccc2nc(C(C)C)[nH]c2c1.
What is the InChIKey of 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)?
The InChIKey is HMMPYBMXLXVCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N.2C15H21N.3C14H19N.2C13H18N2/c1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;2*1-10(2)13-8-11-6-7-12(15(3,4)5)9-14(11)16-13;3*1-9(2)11-5-6-12-8-13(10(3)4)15-14(12)7-11;2*1-8(2)10-5-6-11-12(7-10)15-13(14-11)9(3)4/h7-8,10H,9H2,1-6H3;2*6-7,9-10H,8H2,1-5H3;3*5-10,15H,1-4H3;2*5-9H,1-4H3,(H,14,15).
What are the key properties of 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)?
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) has a molecular weight of 1668.59 g/mol, XLogP of 34.06, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158523423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).