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

C70H98N6 — CID 161336227

IUPAC2,6-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
SMILESC.CC(C)C1=Nc2cc(C(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)C)ccc2C1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/4C14H19N.C13H18N2.CH4/c4*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*5-7,9-10H,8H2,1-4H3;2*5-10,15H,1-4H3;5-9H,1-4H3,(H,14,15);1H4
InChIKeyVMBMABJVWAUAON-UHFFFAOYSA-N
MW1023.60 g/mol
LogP21.46
Rot. Bonds10

About 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

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 (PubChem CID 161336227) has the molecular formula C70H98N6 and a molecular weight of 1023.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID161336227
Molecular FormulaC70H98N6
Molecular Weight1023.60 g/mol
Exact Mass1022.79
IUPAC Name2,6-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
SMILESC.CC(C)C1=Nc2cc(C(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)C)ccc2C1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/4C14H19N.C13H18N2.CH4/c4*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*5-7,9-10H,8H2,1-4H3;2*5-10,15H,1-4H3;5-9H,1-4H3,(H,14,15);1H4
InChIKeyVMBMABJVWAUAON-UHFFFAOYSA-N
XLogP21.46
TPSA84.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.60
LogP ≤ 521.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
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(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
CID 162266881
CID 162266881
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-methoxy-1-(6-propan-2-yl-1H-benzimidazol-2-yl)propan-1-amine
CID 123752331
2-methyl-6-propan-2-yl-1H-benzimidazole
CID 21069154
2-(methylamino)-1-(2-propan-2-yl-3H-benzimidazol-5-yl)ethanol
CID 82496150
2-propan-2-yl-6-[(2-propan-2-yl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 1080111
2-propan-2-yl-6-[5-(4-propan-2-ylphenyl)thiophen-2-yl]-1H-benzimidazole
CID 59610419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)C1=Nc2cc(C(C)C)ccc2C1.CC(C)C1=Nc2cc(C(C)C)ccc2C1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2cc(C(C)C)[nH]c2c1.CC(C)c1ccc2nc(C(C)C)[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is VMBMABJVWAUAON-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H19N.C13H18N2.CH4/c4*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*5-7,9-10H,8H2,1-4H3;2*5-10,15H,1-4H3;5-9H,1-4H3,(H,14,15);1H4.
What are the key properties of 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?
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 has a molecular weight of 1023.60 g/mol, XLogP of 21.46, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161336227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).