bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride)

C46H100 — CID 159832356

IUPACbis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride)
SMILESCCCC(C)(C)C(C)(CCC)C(C)(CCC)C(C)(CC)CCC.CCCC(C)(C)C(C)(CCC)C(C)(CCC)C(C)(CC)CCC.[H][3H].[H][3H]
InChIInChI=1S/2C23H48.2H2/c2*1-11-16-20(6,7)22(9,18-13-3)23(10,19-14-4)21(8,15-5)17-12-2;;/h2*11-19H2,1-10H3;2*1H/i;;2*1+2
InChIKeyNNPQWOZVEWJVHU-SKUGPXTBSA-N
MW657.32 g/mol
LogP17.78
Rot. Bonds24

About bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride)

bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride) (PubChem CID 159832356) has the molecular formula C46H100 and a molecular weight of 657.32 g/mol. Its IUPAC name is bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride).

Molecular Properties

Compound Namebis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride)
PubChem CID159832356
Molecular FormulaC46H100
Molecular Weight657.32 g/mol
Exact Mass656.80
IUPAC Namebis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride)
SMILESCCCC(C)(C)C(C)(CCC)C(C)(CCC)C(C)(CC)CCC.CCCC(C)(C)C(C)(CCC)C(C)(CCC)C(C)(CC)CCC.[H][3H].[H][3H]
InChIInChI=1S/2C23H48.2H2/c2*1-11-16-20(6,7)22(9,18-13-3)23(10,19-14-4)21(8,15-5)17-12-2;;/h2*11-19H2,1-10H3;2*1H/i;;2*1+2
InChIKeyNNPQWOZVEWJVHU-SKUGPXTBSA-N
XLogP17.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.32
LogP ≤ 517.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-ethyl-4,5-dimethyl-5-(2-methylpentan-2-yl)decane
CID 59297459
2,6,7,7-tetramethyl-6-(3-methylhexan-3-yl)decane
CID 59297460
3-chloro-3,4,4-trimethylheptane
CID 54446871
4-ethyl-4,5,5-trimethylnonane
CID 57492041
3-ethyl-2-fluoro-2,3-dimethylhexane
CID 155261680
ethane;3-ethyl-2,2,3-trimethylhexane;methane
CID 143664746
3-ethyl-2-fluoro-2,3,4,4,5,5,6,6-octamethylnonane
CID 130342760
3-(aminomethyl)-3,4-dimethylheptan-4-ol
CID 80560039
1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane
CID 19105659
2,3-dimethyl-2-propylpentane-1,3-diol
CID 54558043
4-ethyl-5-ethyl-4,5-dimethyloctane
CID 91355965
3,3,4-trimethylheptan-4-amine
CID 139427507

Frequently Asked Questions

What is the IUPAC name of bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride)?
The IUPAC name of bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride) (CID 159832356) is bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride).
What is the SMILES notation for bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride)?
The canonical SMILES for bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride) is CCCC(C)(C)C(C)(CCC)C(C)(CCC)C(C)(CC)CCC.CCCC(C)(C)C(C)(CCC)C(C)(CCC)C(C)(CC)CCC.[H][3H].[H][3H].
What is the InChIKey of bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride)?
The InChIKey is NNPQWOZVEWJVHU-SKUGPXTBSA-N. The full InChI is InChI=1S/2C23H48.2H2/c2*1-11-16-20(6,7)22(9,18-13-3)23(10,19-14-4)21(8,15-5)17-12-2;;/h2*11-19H2,1-10H3;2*1H/i;;2*1+2.
What are the key properties of bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride)?
bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride) has a molecular weight of 657.32 g/mol, XLogP of 17.78, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethyl-4,5,6,7,7-pentamethyl-5,6-dipropyldecane);bis(tritium monohydride) is sourced from PubChem (CID 159832356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).