1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane

C60H93NO — CID 160824338

IUPAC1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1CCc2ccccc21.CC(C)(C)C1CCn2cccc21.CC(C)(C)C1COc2ccccc21.CC(C)(C)C1Cc2cccc3cccc1c23
InChIInChI=1S/C16H18.C13H18.C12H16O.C11H17N.4C2H6/c1-16(2,3)14-10-12-8-4-6-11-7-5-9-13(14)15(11)12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)9-6-8-12-7-4-5-10(9)12;4*1-2/h4-9,14H,10H2,1-3H3;4-7,12H,8-9H2,1-3H3;4-7,10H,8H2,1-3H3;4-5,7,9H,6,8H2,1-3H3;4*1-2H3
InChIKeySFYRSYXGEDALIQ-UHFFFAOYSA-N
MW844.41 g/mol
LogP18.62
Rot. Bonds

About 1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane

1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane (PubChem CID 160824338) has the molecular formula C60H93NO and a molecular weight of 844.41 g/mol. Its IUPAC name is 1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane.

Molecular Properties

Compound Name1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane
PubChem CID160824338
Molecular FormulaC60H93NO
Molecular Weight844.41 g/mol
Exact Mass843.73
IUPAC Name1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1CCc2ccccc21.CC(C)(C)C1CCn2cccc21.CC(C)(C)C1COc2ccccc21.CC(C)(C)C1Cc2cccc3cccc1c23
InChIInChI=1S/C16H18.C13H18.C12H16O.C11H17N.4C2H6/c1-16(2,3)14-10-12-8-4-6-11-7-5-9-13(14)15(11)12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)9-6-8-12-7-4-5-10(9)12;4*1-2/h4-9,14H,10H2,1-3H3;4-7,12H,8-9H2,1-3H3;4-7,10H,8H2,1-3H3;4-5,7,9H,6,8H2,1-3H3;4*1-2H3
InChIKeySFYRSYXGEDALIQ-UHFFFAOYSA-N
XLogP18.62
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.41
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-tert-butyl-2,3-dihydro-1-benzofuran
CID 129157836
4-tert-butyl-3,4-dihydro-2H-chromene;1-tert-butyl-1,2,3,4-tetrahydronaphthalene;ethane
CID 159517528
1-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-2,3-dihydro-1H-indene;methane
CID 169144923
1-tert-butylcyclohexene;1-tert-butyl-2,3-dihydro-1H-indene
CID 159886761
2-tert-butyl-1,2-dihydroacenaphthylen-3-ol
CID 166056868
11-azatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene
CID 57063162
N-(2,3-dihydro-1H-inden-1-yl)-3-methyl-1,3-oxazolidin-2-imine
CID 59355770
(1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene
CID 129411437
(1R)-1-tert-butyl-5-chloro-2,3-dihydro-1H-indene
CID 71027763
(1R)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene
CID 129411438
3-tert-butyl-7-methyl-2,3-dihydro-1-benzofuran
CID 134427945
[(1R)-1,2-dihydroacenaphthylen-1-yl]methanamine
CID 92976167

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane?
The IUPAC name of 1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane (CID 160824338) is 1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane.
What is the SMILES notation for 1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane?
The canonical SMILES for 1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane is CC.CC.CC.CC.CC(C)(C)C1CCc2ccccc21.CC(C)(C)C1CCn2cccc21.CC(C)(C)C1COc2ccccc21.CC(C)(C)C1Cc2cccc3cccc1c23.
What is the InChIKey of 1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane?
The InChIKey is SFYRSYXGEDALIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C13H18.C12H16O.C11H17N.4C2H6/c1-16(2,3)14-10-12-8-4-6-11-7-5-9-13(14)15(11)12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)9-6-8-12-7-4-5-10(9)12;4*1-2/h4-9,14H,10H2,1-3H3;4-7,12H,8-9H2,1-3H3;4-7,10H,8H2,1-3H3;4-5,7,9H,6,8H2,1-3H3;4*1-2H3.
What are the key properties of 1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane?
1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane has a molecular weight of 844.41 g/mol, XLogP of 18.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,2-dihydroacenaphthylene;3-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-2,3-dihydro-1H-pyrrolizine;ethane is sourced from PubChem (CID 160824338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).