2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene

C143H158F3N3 — CID 160516297

IUPAC2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene
SMILESCC(C)(C)c1ccc(-c2ccccc2)c2ccccc12.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(F)c(-c2ccccc2)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1-c1ccccc1.CC(C)(C)c1ccc2cc(-c3ccccc3)ccc2c1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1C#N
InChIInChI=1S/2C20H20.2C16H17F.2C14H16.3C11H13N.C10H13F/c1-20(2,3)19-14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)19;1-20(2,3)19-12-11-17-13-16(9-10-18(17)14-19)15-7-5-4-6-8-15;1-16(2,3)15-10-9-13(17)11-14(15)12-7-5-4-6-8-12;1-16(2,3)13-9-10-15(17)14(11-13)12-7-5-4-6-8-12;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)10-7-5-4-6-9(10)8-12;1-10(2,3)8-4-6-9(11)7-5-8/h2*4-14H,1-3H3;2*4-11H,1-3H3;2*4-10H,1-3H3;3*4-7H,1-3H3;4-7H,1-3H3
InChIKeyQTRVXKHTGIUSGP-UHFFFAOYSA-N
MW1975.85 g/mol
LogP41.15
Rot. Bonds4

About 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene

2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene (PubChem CID 160516297) has the molecular formula C143H158F3N3 and a molecular weight of 1975.85 g/mol. Its IUPAC name is 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene.

Molecular Properties

Compound Name2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene
PubChem CID160516297
Molecular FormulaC143H158F3N3
Molecular Weight1975.85 g/mol
Exact Mass1974.24
IUPAC Name2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene
SMILESCC(C)(C)c1ccc(-c2ccccc2)c2ccccc12.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(F)c(-c2ccccc2)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1-c1ccccc1.CC(C)(C)c1ccc2cc(-c3ccccc3)ccc2c1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1C#N
InChIInChI=1S/2C20H20.2C16H17F.2C14H16.3C11H13N.C10H13F/c1-20(2,3)19-14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)19;1-20(2,3)19-12-11-17-13-16(9-10-18(17)14-19)15-7-5-4-6-8-15;1-16(2,3)15-10-9-13(17)11-14(15)12-7-5-4-6-8-12;1-16(2,3)13-9-10-15(17)14(11-13)12-7-5-4-6-8-12;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)10-7-5-4-6-9(10)8-12;1-10(2,3)8-4-6-9(11)7-5-8/h2*4-14H,1-3H3;2*4-11H,1-3H3;2*4-10H,1-3H3;3*4-7H,1-3H3;4-7H,1-3H3
InChIKeyQTRVXKHTGIUSGP-UHFFFAOYSA-N
XLogP41.15
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms149
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001975.85
LogP ≤ 541.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene with MolForge

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Related Compounds

1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene
CID 158656637
4-tert-butyl-3-phenylbenzonitrile
CID 90264086
2-tert-butyl-6-[4-[8-(3-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 134285543
1-tert-butyl-4-(3-tert-butyl-2-methylphenyl)naphthalene;2-tert-butyl-6-(3-tert-butylphenyl)naphthalene;2-tert-butyl-6-(4-tert-butylphenyl)naphthalene;bis(7-tert-butyl-1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]naphthalene;1-(5-tert-butyl-2-methylphenyl)-2-methyl-4-propan-2-ylbenzene;1-(3-tert-butylphenyl)-2-methyl-4-propan-2-ylbenzene;1,2-ditert-butylbenzene;1,3-ditert-butylbenzene
CID 164950188
2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-4-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;1-tert-butyl-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 167578783
1-(4-tert-butylphenyl)-4-[4-[4-[6-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]naphthalen-1-yl]naphthalene
CID 59169238
3-[2-[4-[4-[4-[8-(4-cyanophenyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 138750058
2-tert-butylnaphthalene;1-tert-butyl-4-phenylbenzene
CID 159502457
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
9-(3-tert-butylphenyl)-10-[8-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 144837312
3-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 165013050
4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile
CID 157446413

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene?
The IUPAC name of 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene (CID 160516297) is 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene.
What is the SMILES notation for 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene?
The canonical SMILES for 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene is CC(C)(C)c1ccc(-c2ccccc2)c2ccccc12.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(F)c(-c2ccccc2)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1-c1ccccc1.CC(C)(C)c1ccc2cc(-c3ccccc3)ccc2c1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1C#N.
What is the InChIKey of 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene?
The InChIKey is QTRVXKHTGIUSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20.2C16H17F.2C14H16.3C11H13N.C10H13F/c1-20(2,3)19-14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)19;1-20(2,3)19-12-11-17-13-16(9-10-18(17)14-19)15-7-5-4-6-8-15;1-16(2,3)15-10-9-13(17)11-14(15)12-7-5-4-6-8-12;1-16(2,3)13-9-10-15(17)14(11-13)12-7-5-4-6-8-12;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)10-7-5-4-6-9(10)8-12;1-10(2,3)8-4-6-9(11)7-5-8/h2*4-14H,1-3H3;2*4-11H,1-3H3;2*4-10H,1-3H3;3*4-7H,1-3H3;4-7H,1-3H3.
What are the key properties of 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene?
2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene has a molecular weight of 1975.85 g/mol, XLogP of 41.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene is sourced from PubChem (CID 160516297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).