1-phenyl-2,3,4-tri(propan-2-yl)benzene

C21H28 — CID 3034466

IUPAC1-phenyl-2,3,4-tri(propan-2-yl)benzene
SMILESCC(C)c1ccc(-c2ccccc2)c(C(C)C)c1C(C)C
InChIInChI=1S/C21H28/c1-14(2)18-12-13-19(17-10-8-7-9-11-17)21(16(5)6)20(18)15(3)4/h7-16H,1-6H3
InChIKeyYYKBFGMYHQMXIL-UHFFFAOYSA-N
MW280.45 g/mol
LogP6.72
Rot. Bonds4

About 1-phenyl-2,3,4-tri(propan-2-yl)benzene

1-phenyl-2,3,4-tri(propan-2-yl)benzene (PubChem CID 3034466) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is 1-phenyl-2,3,4-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name1-phenyl-2,3,4-tri(propan-2-yl)benzene
PubChem CID3034466
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Name1-phenyl-2,3,4-tri(propan-2-yl)benzene
SMILESCC(C)c1ccc(-c2ccccc2)c(C(C)C)c1C(C)C
InChIInChI=1S/C21H28/c1-14(2)18-12-13-19(17-10-8-7-9-11-17)21(16(5)6)20(18)15(3)4/h7-16H,1-6H3
InChIKeyYYKBFGMYHQMXIL-UHFFFAOYSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2,3,4-tri(propan-2-yl)benzene?
The IUPAC name of 1-phenyl-2,3,4-tri(propan-2-yl)benzene (CID 3034466) is 1-phenyl-2,3,4-tri(propan-2-yl)benzene.
What is the SMILES notation for 1-phenyl-2,3,4-tri(propan-2-yl)benzene?
The canonical SMILES for 1-phenyl-2,3,4-tri(propan-2-yl)benzene is CC(C)c1ccc(-c2ccccc2)c(C(C)C)c1C(C)C.
What is the InChIKey of 1-phenyl-2,3,4-tri(propan-2-yl)benzene?
The InChIKey is YYKBFGMYHQMXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-14(2)18-12-13-19(17-10-8-7-9-11-17)21(16(5)6)20(18)15(3)4/h7-16H,1-6H3.
What are the key properties of 1-phenyl-2,3,4-tri(propan-2-yl)benzene?
1-phenyl-2,3,4-tri(propan-2-yl)benzene has a molecular weight of 280.45 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2,3,4-tri(propan-2-yl)benzene is sourced from PubChem (CID 3034466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).