2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane

C45H70 — CID 160572501

IUPAC2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane
SMILESC.CC.CC.CC.CC.CC(C)(C)C(c1ccccc1)c1ccccc1.CC(C)(C)C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C19H22.C17H20.4C2H6.CH4/c1-19(2,3)18-16-10-6-4-8-14(16)12-13-15-9-5-7-11-17(15)18;1-17(2,3)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;4*1-2;/h4-11,18H,12-13H2,1-3H3;4-13,16H,1-3H3;4*1-2H3;1H4
InChIKeyRASPDXNPVCFKNM-UHFFFAOYSA-N
MW611.06 g/mol
LogP14.57
Rot. Bonds2

About 2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane

2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane (PubChem CID 160572501) has the molecular formula C45H70 and a molecular weight of 611.06 g/mol. Its IUPAC name is 2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane.

Molecular Properties

Compound Name2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane
PubChem CID160572501
Molecular FormulaC45H70
Molecular Weight611.06 g/mol
Exact Mass610.55
IUPAC Name2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane
SMILESC.CC.CC.CC.CC.CC(C)(C)C(c1ccccc1)c1ccccc1.CC(C)(C)C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C19H22.C17H20.4C2H6.CH4/c1-19(2,3)18-16-10-6-4-8-14(16)12-13-15-9-5-7-11-17(15)18;1-17(2,3)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;4*1-2;/h4-11,18H,12-13H2,1-3H3;4-13,16H,1-3H3;4*1-2H3;1H4
InChIKeyRASPDXNPVCFKNM-UHFFFAOYSA-N
XLogP14.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.06
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane with MolForge

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Related Compounds

2-tert-butyl-9,9-difluorotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 134297905
11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane
CID 165013159
8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene
CID 155609294
1-tert-butyl-3,4-dihydro-1H-isoquinolin-2-ide;yttrium
CID 59041499
(2,2-dimethyl-1-phenylpropyl)benzene;2,2-dimethylpropylbenzene
CID 158424284
1-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-2,3-dihydro-1H-indene;methane
CID 169144923
11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine
CID 162498978
1-nitro-3,4-dihydro-1H-naphthalen-2-one
CID 87514062
(2S)-2-tert-butyl-1-(2-tert-butyl-1,3-dihydroisophosphindol-1-yl)-1,3-dihydroisophosphindole
CID 88895657
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590
1-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 175161324
1-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 23332534

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane?
The IUPAC name of 2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane (CID 160572501) is 2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane.
What is the SMILES notation for 2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane?
The canonical SMILES for 2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane is C.CC.CC.CC.CC.CC(C)(C)C(c1ccccc1)c1ccccc1.CC(C)(C)C1c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane?
The InChIKey is RASPDXNPVCFKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22.C17H20.4C2H6.CH4/c1-19(2,3)18-16-10-6-4-8-14(16)12-13-15-9-5-7-11-17(15)18;1-17(2,3)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;4*1-2;/h4-11,18H,12-13H2,1-3H3;4-13,16H,1-3H3;4*1-2H3;1H4.
What are the key properties of 2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane?
2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane has a molecular weight of 611.06 g/mol, XLogP of 14.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane is sourced from PubChem (CID 160572501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).