1-tert-butyl-3-phenylbenzene

C16H18 — CID 5214604

IUPAC1-tert-butyl-3-phenylbenzene
SMILESCC(C)(C)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C16H18/c1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13/h4-12H,1-3H3
InChIKeyGBGBXUYACWXKPV-UHFFFAOYSA-N
MW210.32 g/mol
LogP4.65
Rot. Bonds1

About 1-tert-butyl-3-phenylbenzene

1-tert-butyl-3-phenylbenzene (PubChem CID 5214604) has the molecular formula C16H18 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-tert-butyl-3-phenylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-phenylbenzene
PubChem CID5214604
Molecular FormulaC16H18
Molecular Weight210.32 g/mol
Exact Mass210.14
IUPAC Name1-tert-butyl-3-phenylbenzene
SMILESCC(C)(C)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C16H18/c1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13/h4-12H,1-3H3
InChIKeyGBGBXUYACWXKPV-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-phenylbenzene?
The IUPAC name of 1-tert-butyl-3-phenylbenzene (CID 5214604) is 1-tert-butyl-3-phenylbenzene.
What is the SMILES notation for 1-tert-butyl-3-phenylbenzene?
The canonical SMILES for 1-tert-butyl-3-phenylbenzene is CC(C)(C)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-tert-butyl-3-phenylbenzene?
The InChIKey is GBGBXUYACWXKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18/c1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13/h4-12H,1-3H3.
What are the key properties of 1-tert-butyl-3-phenylbenzene?
1-tert-butyl-3-phenylbenzene has a molecular weight of 210.32 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-phenylbenzene is sourced from PubChem (CID 5214604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).