benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene

C42H80 — CID 163997399

IUPACbenzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene
SMILESCC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C10H8.C6H6.4C5H12.3C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;4*1-5(2,3)4;3*1-2/h1-8H;1-6H;4*1-4H3;3*1-2H3
InChIKeyUFXIOHLUDOKZHK-UHFFFAOYSA-N
MW585.10 g/mol
LogP15.81
Rot. Bonds

About benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene

benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene (PubChem CID 163997399) has the molecular formula C42H80 and a molecular weight of 585.10 g/mol. Its IUPAC name is benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene.

Molecular Properties

Compound Namebenzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene
PubChem CID163997399
Molecular FormulaC42H80
Molecular Weight585.10 g/mol
Exact Mass584.63
IUPAC Namebenzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene
SMILESCC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C10H8.C6H6.4C5H12.3C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;4*1-5(2,3)4;3*1-2/h1-8H;1-6H;4*1-4H3;3*1-2H3
InChIKeyUFXIOHLUDOKZHK-UHFFFAOYSA-N
XLogP15.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.10
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Naphthalene
CID 931
Anthracene
CID 8418
Phenanthrene
CID 995
1-Methylnaphthalene
CID 7002
7,12-Dimethylbenz(a)anthracene
CID 6001
1-Methylpyrene
CID 16932
5-Methylchrysene
CID 19427
O-Terphenyl
CID 6766
9,10-Dimethylanthracene
CID 13076
8-Methylbenz(a)anthracene
CID 16933
12-Methylbenz(a)anthracene
CID 17026
7-Methylbenz(a)anthracene
CID 17347

Frequently Asked Questions

What is the IUPAC name of benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene?
The IUPAC name of benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene (CID 163997399) is benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene.
What is the SMILES notation for benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene?
The canonical SMILES for benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene is CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene?
The InChIKey is UFXIOHLUDOKZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C6H6.4C5H12.3C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;4*1-5(2,3)4;3*1-2/h1-8H;1-6H;4*1-4H3;3*1-2H3.
What are the key properties of benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene?
benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene has a molecular weight of 585.10 g/mol, XLogP of 15.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene is sourced from PubChem (CID 163997399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).