6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane

C98H181N9 — CID 167669523

IUPAC6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)CC=C2.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cn[nH]c1.CC(C)(C)n1ccc2ccccc21
InChIInChI=1S/C13H16.3C12H15N.3C7H12N2.14C2H6/c1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-7(2,3)6-4-8-9-5-6;2*1-7(2,3)6-4-5-8-9-6;14*1-2/h4-5,7-9H,6H2,1-3H3;2*4-8,13H,1-3H3;4-9H,1-3H3;3*4-5H,1-3H3,(H,8,9);14*1-2H3
InChIKeyTWZSJRQZUQGTGF-UHFFFAOYSA-N
MW1485.59 g/mol
LogP33.37
Rot. Bonds

About 6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane

6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane (PubChem CID 167669523) has the molecular formula C98H181N9 and a molecular weight of 1485.59 g/mol. Its IUPAC name is 6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane.

Molecular Properties

Compound Name6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane
PubChem CID167669523
Molecular FormulaC98H181N9
Molecular Weight1485.59 g/mol
Exact Mass1484.44
IUPAC Name6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)CC=C2.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cn[nH]c1.CC(C)(C)n1ccc2ccccc21
InChIInChI=1S/C13H16.3C12H15N.3C7H12N2.14C2H6/c1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-7(2,3)6-4-8-9-5-6;2*1-7(2,3)6-4-5-8-9-6;14*1-2/h4-5,7-9H,6H2,1-3H3;2*4-8,13H,1-3H3;4-9H,1-3H3;3*4-5H,1-3H3,(H,8,9);14*1-2H3
InChIKeyTWZSJRQZUQGTGF-UHFFFAOYSA-N
XLogP33.37
TPSA122.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001485.59
LogP ≤ 533.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane with MolForge

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Launch Full Analysis

Related Compounds

3-tert-butyl-1H-indene;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indene;1-tert-butylindole;2-tert-butyl-1H-indole;7-tert-butyl-1H-indole;ethane;methane
CID 167617258
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-isoindole;2-tert-butylquinoline;8-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 158407732
5-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;6-tert-butyl-1H-indole;ethane
CID 165013385
4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole
CID 161348685
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
CID 158687537
tert-butylbenzene;4-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1-methylindole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;7-tert-butyl-1-methylindole
CID 167577006
6-tert-butyl-1H-indene;6-tert-butylquinoxaline
CID 161072666
4-tert-butyl-1H-pyrazole;ethane
CID 142062876
4-tert-butyl-1-benzofuran;7-tert-butyl-1H-indole
CID 167565439
4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane)
CID 158957312
1H-indol-5-amine;5-(trifluoromethyl)-1H-pyrazole
CID 157068873
copper;tetrakis(5-tert-butyl-1H-pyrazole);dibromide
CID 139058362

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane?
The IUPAC name of 6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane (CID 167669523) is 6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane.
What is the SMILES notation for 6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane?
The canonical SMILES for 6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)CC=C2.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cn[nH]c1.CC(C)(C)n1ccc2ccccc21.
What is the InChIKey of 6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane?
The InChIKey is TWZSJRQZUQGTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16.3C12H15N.3C7H12N2.14C2H6/c1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-7(2,3)6-4-8-9-5-6;2*1-7(2,3)6-4-5-8-9-6;14*1-2/h4-5,7-9H,6H2,1-3H3;2*4-8,13H,1-3H3;4-9H,1-3H3;3*4-5H,1-3H3,(H,8,9);14*1-2H3.
What are the key properties of 6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane?
6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane has a molecular weight of 1485.59 g/mol, XLogP of 33.37, 0 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane is sourced from PubChem (CID 167669523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).