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

C73H102N6 — CID 159548511

IUPACbis(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
SMILESCC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)C)ccc2C1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/2C16H23N.2C14H19N.C13H18N2/c2*1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;2*1-9(2)11-5-6-12-8-13(10(3)4)15-14(12)7-11;1-8(2)10-5-6-11-12(7-10)15-13(14-11)9(3)4/h2*7-8,10H,9H2,1-6H3;5-7,9-10H,8H2,1-4H3;5-10,15H,1-4H3;5-9H,1-4H3,(H,14,15)
InChIKeyMFCCWZKANHJVTK-UHFFFAOYSA-N
MW1063.66 g/mol
LogP21.64
Rot. Bonds6

About 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

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 (PubChem CID 159548511) has the molecular formula C73H102N6 and a molecular weight of 1063.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159548511
Molecular FormulaC73H102N6
Molecular Weight1063.66 g/mol
Exact Mass1062.82
IUPAC Namebis(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
SMILESCC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)C)ccc2C1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/2C16H23N.2C14H19N.C13H18N2/c2*1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;2*1-9(2)11-5-6-12-8-13(10(3)4)15-14(12)7-11;1-8(2)10-5-6-11-12(7-10)15-13(14-11)9(3)4/h2*7-8,10H,9H2,1-6H3;5-7,9-10H,8H2,1-4H3;5-10,15H,1-4H3;5-9H,1-4H3,(H,14,15)
InChIKeyMFCCWZKANHJVTK-UHFFFAOYSA-N
XLogP21.64
TPSA81.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.66
LogP ≤ 521.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 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);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(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)C)ccc2C1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2nc(C(C)C)[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is MFCCWZKANHJVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H23N.2C14H19N.C13H18N2/c2*1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;2*1-9(2)11-5-6-12-8-13(10(3)4)15-14(12)7-11;1-8(2)10-5-6-11-12(7-10)15-13(14-11)9(3)4/h2*7-8,10H,9H2,1-6H3;5-7,9-10H,8H2,1-4H3;5-10,15H,1-4H3;5-9H,1-4H3,(H,14,15).
What are the key properties of 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?
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 has a molecular weight of 1063.66 g/mol, XLogP of 21.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159548511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).