benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane)

C276H450 — CID 159662635

IUPACbenzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane)
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)CC(C)(C)C.CC(C)CC(C)(C)C.CC(C)CC(C)(C)C.CCCCC(CC)C(C)(C)C.CCCCC(CC)C(C)(C)C.CCCCC(CC)C(C)(C)C.CCCCCCCCCC(C)C.CCCCCCCCCC(C)C.CCCCCCCCCC(C)C.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C12H26.3C11H24.9C10H8.3C8H18.9C6H6.18C2H6.3CH4/c3*1-4-5-6-7-8-9-10-11-12(2)3;3*1-6-8-9-10(7-2)11(3,4)5;9*1-2-6-10-8-4-3-7-9(10)5-1;3*1-7(2)6-8(3,4)5;9*1-2-4-6-5-3-1;18*1-2;;;/h3*12H,4-11H2,1-3H3;3*10H,6-9H2,1-5H3;9*1-8H;3*7H,6H2,1-5H3;9*1-6H;18*1-2H3;3*1H4
InChIKeyMSZVVOPYOWNPPE-UHFFFAOYSA-N
MW3768.64 g/mol
LogP97.45
Rot. Bonds39

About benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane)

benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane) (PubChem CID 159662635) has the molecular formula C276H450 and a molecular weight of 3768.64 g/mol. Its IUPAC name is benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane).

Molecular Properties

Compound Namebenzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane)
PubChem CID159662635
Molecular FormulaC276H450
Molecular Weight3768.64 g/mol
Exact Mass3765.52
IUPAC Namebenzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane)
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)CC(C)(C)C.CC(C)CC(C)(C)C.CC(C)CC(C)(C)C.CCCCC(CC)C(C)(C)C.CCCCC(CC)C(C)(C)C.CCCCC(CC)C(C)(C)C.CCCCCCCCCC(C)C.CCCCCCCCCC(C)C.CCCCCCCCCC(C)C.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C12H26.3C11H24.9C10H8.3C8H18.9C6H6.18C2H6.3CH4/c3*1-4-5-6-7-8-9-10-11-12(2)3;3*1-6-8-9-10(7-2)11(3,4)5;9*1-2-6-10-8-4-3-7-9(10)5-1;3*1-7(2)6-8(3,4)5;9*1-2-4-6-5-3-1;18*1-2;;;/h3*12H,4-11H2,1-3H3;3*10H,6-9H2,1-5H3;9*1-8H;3*7H,6H2,1-5H3;9*1-6H;18*1-2H3;3*1H4
InChIKeyMSZVVOPYOWNPPE-UHFFFAOYSA-N
XLogP97.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms276
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003768.64
LogP ≤ 597.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzene;ethane;tris(3-ethyl-2-methylheptane);tris(2-methylundecane);naphthalene
CID 158074391
5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane
CID 157082201
benzene;2,3-dimethylbutane;2,6-dimethylheptane;ethane;methane;tetrakis(2-methylpropane);naphthalene;propane
CID 160639438
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
pentacontane;2,2,4-trimethylpentane
CID 174882537
9-tert-butylheptadecane;9-tert-butylnonadecane;5-tert-butylnonane;7-tert-butylpentadecane;7-tert-butyltridecane;5-tert-butylundecane;6-tert-butylundecane;9-(2,2-dimethylpropyl)nonadecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;methane
CID 165097427
3-ethyl-2,2-dimethylheptane
CID 20686447
5-tert-butyldecane;4-tert-butyl-2,6-dimethylheptane;9-tert-butylheptadecane;9-tert-butylnonadecane;5-tert-butylnonane;7-tert-butylpentadecane;7-tert-butyltridecane;5-tert-butylundecane;6-tert-butylundecane;9-(2,2-dimethylpropyl)nonadecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane
CID 157410601
7-butyl-9-ethyl-8-phenylhexadecan-8-amine
CID 71195248
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
2,2-dimethylpropane;ethane;2-methylheptane
CID 143493212
9-tert-butylhenicosane
CID 150708915

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane)?
The IUPAC name of benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane) (CID 159662635) is benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane).
What is the SMILES notation for benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane)?
The canonical SMILES for benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane) is C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)CC(C)(C)C.CC(C)CC(C)(C)C.CC(C)CC(C)(C)C.CCCCC(CC)C(C)(C)C.CCCCC(CC)C(C)(C)C.CCCCC(CC)C(C)(C)C.CCCCCCCCCC(C)C.CCCCCCCCCC(C)C.CCCCCCCCCC(C)C.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane)?
The InChIKey is MSZVVOPYOWNPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H26.3C11H24.9C10H8.3C8H18.9C6H6.18C2H6.3CH4/c3*1-4-5-6-7-8-9-10-11-12(2)3;3*1-6-8-9-10(7-2)11(3,4)5;9*1-2-6-10-8-4-3-7-9(10)5-1;3*1-7(2)6-8(3,4)5;9*1-2-4-6-5-3-1;18*1-2;;;/h3*12H,4-11H2,1-3H3;3*10H,6-9H2,1-5H3;9*1-8H;3*7H,6H2,1-5H3;9*1-6H;18*1-2H3;3*1H4.
What are the key properties of benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane)?
benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane) has a molecular weight of 3768.64 g/mol, XLogP of 97.45, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane) is sourced from PubChem (CID 159662635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).