2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole

C31H33N3 — CID 145229704

About 2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole

2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole (PubChem CID 145229704) has the molecular formula C31H33N3 and a molecular weight of 447.63 g/mol. Its IUPAC name is 2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole.

Molecular Properties

• Compound Name: 2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole
• PubChem CID: 145229704
• Molecular Formula: C31H33N3
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.27
• IUPAC Name: 2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole
• SMILES: Cc1c(-n2nc3ccccc3n2)cc(C(C)(C)c2ccccc2)cc1C(C)(C)C1=CCCC=C1
• InChI: InChI=1S/C31H33N3/c1-22-26(31(4,5)24-16-10-7-11-17-24)20-25(30(2,3)23-14-8-6-9-15-23)21-29(22)34-32-27-18-12-13-19-28(27)33-34/h6,8-10,12-21H,7,11H2,1-5H3
• InChIKey: XMGUZWQTCVJKPF-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole?

The IUPAC name of 2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole (CID 145229704) is 2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole.

What is the SMILES notation for 2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole?

The canonical SMILES for 2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole is Cc1c(-n2nc3ccccc3n2)cc(C(C)(C)c2ccccc2)cc1C(C)(C)C1=CCCC=C1.

What is the InChIKey of 2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole?

The InChIKey is XMGUZWQTCVJKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3/c1-22-26(31(4,5)24-16-10-7-11-17-24)20-25(30(2,3)23-14-8-6-9-15-23)21-29(22)34-32-27-18-12-13-19-28(27)33-34/h6,8-10,12-21H,7,11H2,1-5H3.

What are the key properties of 2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole?

2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole has a molecular weight of 447.63 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2-methyl-5-(2-phenylpropan-2-yl)phenyl]benzotriazole is sourced from PubChem (CID 145229704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).