bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole

C72H101N7 — CID 161140157

IUPACbis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole
SMILESCC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.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/2C16H23N.C14H19N.2C13H18N2/c2*1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;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/h2*7-8,10H,9H2,1-6H3;5-10,15H,1-4H3;2*5-9H,1-4H3,(H,14,15)
InChIKeyUNIJKDRWVOAFBB-UHFFFAOYSA-N
MW1064.65 g/mol
LogP21.35
Rot. Bonds6

About bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole

bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole (PubChem CID 161140157) has the molecular formula C72H101N7 and a molecular weight of 1064.65 g/mol. Its IUPAC name is bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole.

Molecular Properties

Compound Namebis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole
PubChem CID161140157
Molecular FormulaC72H101N7
Molecular Weight1064.65 g/mol
Exact Mass1063.81
IUPAC Namebis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole
SMILESCC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.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/2C16H23N.C14H19N.2C13H18N2/c2*1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;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/h2*7-8,10H,9H2,1-6H3;5-10,15H,1-4H3;2*5-9H,1-4H3,(H,14,15)
InChIKeyUNIJKDRWVOAFBB-UHFFFAOYSA-N
XLogP21.35
TPSA97.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.65
LogP ≤ 521.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
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
CID 162266881
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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
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Frequently Asked Questions

What is the IUPAC name of bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole?
The IUPAC name of 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) is bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole.
What is the SMILES notation for bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole?
The canonical SMILES for bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole is CC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.CC(C)(C)C1=Nc2cc(C(C)(C)C)ccc2C1.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(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole?
The InChIKey is UNIJKDRWVOAFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H23N.C14H19N.2C13H18N2/c2*1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;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/h2*7-8,10H,9H2,1-6H3;5-10,15H,1-4H3;2*5-9H,1-4H3,(H,14,15).
What are the key properties of bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole?
bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole has a molecular weight of 1064.65 g/mol, XLogP of 21.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole is sourced from PubChem (CID 161140157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).