tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene

C66H140 — CID 158187605

IUPACtert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C(C)(C)C)C(C)(C)C.CC(C)(C)c1ccccc1.CC1=C(C)C(C)(C)CC1.CC1=C(C)C(C)(C)c2ccccc21
InChIInChI=1S/C13H16.C10H14.C10H22.C9H16.12C2H6/c1-9-10(2)13(3,4)12-8-6-5-7-11(9)12;1-10(2,3)9-7-5-4-6-8-9;1-8(9(2,3)4)10(5,6)7;1-7-5-6-9(3,4)8(7)2;12*1-2/h5-8H,1-4H3;4-8H,1-3H3;8H,1-7H3;5-6H2,1-4H3;12*1-2H3
InChIKeyFZIKVMBLLBGFEK-UHFFFAOYSA-N
MW933.85 g/mol
LogP25.93
Rot. Bonds

About tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene

tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene (PubChem CID 158187605) has the molecular formula C66H140 and a molecular weight of 933.85 g/mol. Its IUPAC name is tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene.

Molecular Properties

Compound Nametert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene
PubChem CID158187605
Molecular FormulaC66H140
Molecular Weight933.85 g/mol
Exact Mass933.10
IUPAC Nametert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C(C)(C)C)C(C)(C)C.CC(C)(C)c1ccccc1.CC1=C(C)C(C)(C)CC1.CC1=C(C)C(C)(C)c2ccccc21
InChIInChI=1S/C13H16.C10H14.C10H22.C9H16.12C2H6/c1-9-10(2)13(3,4)12-8-6-5-7-11(9)12;1-10(2,3)9-7-5-4-6-8-9;1-8(9(2,3)4)10(5,6)7;1-7-5-6-9(3,4)8(7)2;12*1-2/h5-8H,1-4H3;4-8H,1-3H3;8H,1-7H3;5-6H2,1-4H3;12*1-2H3
InChIKeyFZIKVMBLLBGFEK-UHFFFAOYSA-N
XLogP25.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.85
LogP ≤ 525.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane;1,1,2,3-tetramethylindene
CID 90797870
tert-butylbenzene;chloromethane;ethane
CID 91149652
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]benzene
CID 173204757
tris(tert-butylbenzene);ethane;toluene
CID 158234120
CID 171375456
CID 171375456
2-(4-tert-butylphenyl)-9,9-dimethyl-7-(3,9,9-trimethylfluoren-2-yl)fluorene
CID 59782412
tert-butylbenzene;N,N-dimethylmethanamine;ethane
CID 158234617
N-(4-tert-butylphenyl)-9,9-dimethyl-N-phenylfluoren-3-amine
CID 167340405
3-(3-tert-butylphenyl)-9,9-dimethylfluorene
CID 167353665
tert-butylbenzene;molecular nitrogen
CID 146464751
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene?
The IUPAC name of tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene (CID 158187605) is tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene.
What is the SMILES notation for tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene?
The canonical SMILES for tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C(C)(C)C)C(C)(C)C.CC(C)(C)c1ccccc1.CC1=C(C)C(C)(C)CC1.CC1=C(C)C(C)(C)c2ccccc21.
What is the InChIKey of tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene?
The InChIKey is FZIKVMBLLBGFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16.C10H14.C10H22.C9H16.12C2H6/c1-9-10(2)13(3,4)12-8-6-5-7-11(9)12;1-10(2,3)9-7-5-4-6-8-9;1-8(9(2,3)4)10(5,6)7;1-7-5-6-9(3,4)8(7)2;12*1-2/h5-8H,1-4H3;4-8H,1-3H3;8H,1-7H3;5-6H2,1-4H3;12*1-2H3.
What are the key properties of tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene?
tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene has a molecular weight of 933.85 g/mol, XLogP of 25.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;ethane;2,2,3,4,4-pentamethylpentane;1,2,3,3-tetramethylcyclopentene;1,1,2,3-tetramethylindene is sourced from PubChem (CID 158187605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).