2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-indazol-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenol

C42H51N5O2 — CID 130324226

About 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-indazol-2-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-indazol-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 130324226) has the molecular formula C42H51N5O2 and a molecular weight of 657.90 g/mol. Its IUPAC name is 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-indazol-2-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-indazol-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 130324226
• Molecular Formula: C42H51N5O2
• Molecular Weight: 657.90 g/mol
• Exact Mass: 657.40
• IUPAC Name: 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-indazol-2-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(-n2cc3ccccc3n2)c1
• InChI: InChI=1S/C42H51N5O2/c1-39(2,3)25-41(7,8)30-20-28(37(48)35(22-30)46-24-27-15-11-12-16-32(27)43-46)19-29-21-31(42(9,10)26-40(4,5)6)23-36(38(29)49)47-44-33-17-13-14-18-34(33)45-47/h11-18,20-24,48-49H,19,25-26H2,1-10H3
• InChIKey: IHRFOVXBHGBBHD-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 88.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.90
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-indazol-2-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-indazol-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 130324226) is 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-indazol-2-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-indazol-2-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-indazol-2-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(-n2cc3ccccc3n2)c1.

What is the InChIKey of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-indazol-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is IHRFOVXBHGBBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N5O2/c1-39(2,3)25-41(7,8)30-20-28(37(48)35(22-30)46-24-27-15-11-12-16-32(27)43-46)19-29-21-31(42(9,10)26-40(4,5)6)23-36(38(29)49)47-44-33-17-13-14-18-34(33)45-47/h11-18,20-24,48-49H,19,25-26H2,1-10H3.

What are the key properties of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-indazol-2-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-indazol-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 657.90 g/mol, XLogP of 10.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-indazol-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 130324226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).