tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine

C100H171FN2 — CID 163887000

IUPACtert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CF.Cc1ccncc1.[2H]c1c([2H])c([2H])c(-c2ccccc2-c2ccccc2)c([2H])c1[2H].c1ccc2ccccc2c1.c1ccncc1
InChIInChI=1S/C18H14.C10H8.C10H14.C6H7N.C5H5N.10C5H12.CH3F/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)16-11-5-2-6-12-16;1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;1-6-2-4-7-5-3-6;1-2-4-6-5-3-1;10*1-5(2,3)4;1-2/h1-14H;1-8H;4-8H,1-3H3;2-5H,1H3;1-5H;10*1-4H3;1H3/i1D,3D,4D,9D,10D;;;;;;;;;;;;;;;
InChIKeyPYFUAGSPSBAZGZ-COKYRYRDSA-N
MW1425.51 g/mol
LogP34.43
Rot. Bonds2

About tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine

tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine (PubChem CID 163887000) has the molecular formula C100H171FN2 and a molecular weight of 1425.51 g/mol. Its IUPAC name is tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine.

Molecular Properties

Compound Nametert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine
PubChem CID163887000
Molecular FormulaC100H171FN2
Molecular Weight1425.51 g/mol
Exact Mass1424.37
IUPAC Nametert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CF.Cc1ccncc1.[2H]c1c([2H])c([2H])c(-c2ccccc2-c2ccccc2)c([2H])c1[2H].c1ccc2ccccc2c1.c1ccncc1
InChIInChI=1S/C18H14.C10H8.C10H14.C6H7N.C5H5N.10C5H12.CH3F/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)16-11-5-2-6-12-16;1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;1-6-2-4-7-5-3-6;1-2-4-6-5-3-1;10*1-5(2,3)4;1-2/h1-14H;1-8H;4-8H,1-3H3;2-5H,1H3;1-5H;10*1-4H3;1H3/i1D,3D,4D,9D,10D;;;;;;;;;;;;;;;
InChIKeyPYFUAGSPSBAZGZ-COKYRYRDSA-N
XLogP34.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001425.51
LogP ≤ 534.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene
CID 163693105
1,2,3,4,5-pentadeuterio-6-(5-methyl-2-phenylphenyl)benzene
CID 170941931
tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene
CID 157494784
3-[4-[2-(4-tert-butylphenyl)phenyl]phenyl]pyridine
CID 90764339
1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 140946173
tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine
CID 158787158
tert-butylbenzene;ethane;methane;2-methylpropane;pyridine
CID 162015945
anthracene;tris(1,1'-biphenyl);tert-butylbenzene;heptakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;toluene
CID 163831786
9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 176726774
1-tert-butyl-3,5-bis(4-tert-butylphenyl)benzene;2-tert-butyl-1,3-bis(4-tert-butylphenyl)benzene;bis(1-tert-butyl-3,5-dimethylbenzene);2-tert-butyl-1,3-diphenylbenzene;1-[2-tert-butyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3,4,6-tetradeuterio-5-methylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 164960133
tris(tert-butylbenzene);ethane;toluene
CID 158234120
ethane;bis(pyridine);toluene
CID 90934596

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine?
The IUPAC name of tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine (CID 163887000) is tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine.
What is the SMILES notation for tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine?
The canonical SMILES for tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CF.Cc1ccncc1.[2H]c1c([2H])c([2H])c(-c2ccccc2-c2ccccc2)c([2H])c1[2H].c1ccc2ccccc2c1.c1ccncc1.
What is the InChIKey of tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine?
The InChIKey is PYFUAGSPSBAZGZ-COKYRYRDSA-N. The full InChI is InChI=1S/C18H14.C10H8.C10H14.C6H7N.C5H5N.10C5H12.CH3F/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)16-11-5-2-6-12-16;1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;1-6-2-4-7-5-3-6;1-2-4-6-5-3-1;10*1-5(2,3)4;1-2/h1-14H;1-8H;4-8H,1-3H3;2-5H,1H3;1-5H;10*1-4H3;1H3/i1D,3D,4D,9D,10D;;;;;;;;;;;;;;;.
What are the key properties of tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine?
tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine has a molecular weight of 1425.51 g/mol, XLogP of 34.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;decakis(2,2-dimethylpropane);fluoromethane;4-methylpyridine;naphthalene;1,2,3,4,5-pentadeuterio-6-(2-phenylphenyl)benzene;pyridine is sourced from PubChem (CID 163887000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).