2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C42H52N6O2 — CID 142170163

About 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 142170163) has the molecular formula C42H52N6O2 and a molecular weight of 672.92 g/mol. Its IUPAC name is 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 142170163
• Molecular Formula: C42H52N6O2
• Molecular Weight: 672.92 g/mol
• Exact Mass: 672.42
• IUPAC Name: 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
• SMILES: CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(N2N=C3C=CC=CC(=N2)C3)c1
• InChI: InChI=1S/C42H52N6O2/c1-39(2,3)25-41(7,8)29-20-27(37(49)35(22-29)47-43-31-15-11-12-16-32(24-31)44-47)19-28-21-30(42(9,10)26-40(4,5)6)23-36(38(28)50)48-45-33-17-13-14-18-34(33)46-48/h11-18,20-23,49-50H,19,24-26H2,1-10H3
• InChIKey: HZWGIEMGUHCGLH-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 99.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.92
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?

The IUPAC name of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 142170163) is 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

What is the SMILES notation for 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?

The canonical SMILES for 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(N2N=C3C=CC=CC(=N2)C3)c1.

What is the InChIKey of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is HZWGIEMGUHCGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O2/c1-39(2,3)25-41(7,8)29-20-27(37(49)35(22-29)47-43-31-15-11-12-16-32(24-31)44-47)19-28-21-30(42(9,10)26-40(4,5)6)23-36(38(28)50)48-45-33-17-13-14-18-34(33)46-48/h11-18,20-23,49-50H,19,24-26H2,1-10H3.

What are the key properties of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?

2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 672.92 g/mol, XLogP of 9.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(7,8,9-triazabicyclo[4.3.1]deca-1(9),2,4,6-tetraen-8-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 142170163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).