5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one

C34H43N5O4 — CID 59390306

IUPAC5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one
SMILESCC(C)(C)CC(C)(C)c1cc(-n2nc3cc4c(cc3n2)n(CCO)c(=O)n4CCO)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C34H43N5O4/c1-32(2,3)21-33(4,5)23-17-24(34(6,7)22-11-9-8-10-12-22)30(42)29(18-23)39-35-25-19-27-28(20-26(25)36-39)38(14-16-41)31(43)37(27)13-15-40/h8-12,17-20,40-42H,13-16,21H2,1-7H3
InChIKeyXEXGLPQRZJNZTR-UHFFFAOYSA-N
MW585.75 g/mol
LogP5.27
Rot. Bonds9

About 5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one

5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one (PubChem CID 59390306) has the molecular formula C34H43N5O4 and a molecular weight of 585.75 g/mol. Its IUPAC name is 5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one.

Molecular Properties

Compound Name5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one
PubChem CID59390306
Molecular FormulaC34H43N5O4
Molecular Weight585.75 g/mol
Exact Mass585.33
IUPAC Name5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one
SMILESCC(C)(C)CC(C)(C)c1cc(-n2nc3cc4c(cc3n2)n(CCO)c(=O)n4CCO)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C34H43N5O4/c1-32(2,3)21-33(4,5)23-17-24(34(6,7)22-11-9-8-10-12-22)30(42)29(18-23)39-35-25-19-27-28(20-26(25)36-39)38(14-16-41)31(43)37(27)13-15-40/h8-12,17-20,40-42H,13-16,21H2,1-7H3
InChIKeyXEXGLPQRZJNZTR-UHFFFAOYSA-N
XLogP5.27
TPSA118.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one?
The IUPAC name of 5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one (CID 59390306) is 5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one.
What is the SMILES notation for 5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one?
The canonical SMILES for 5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one is CC(C)(C)CC(C)(C)c1cc(-n2nc3cc4c(cc3n2)n(CCO)c(=O)n4CCO)c(O)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one?
The InChIKey is XEXGLPQRZJNZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O4/c1-32(2,3)21-33(4,5)23-17-24(34(6,7)22-11-9-8-10-12-22)30(42)29(18-23)39-35-25-19-27-28(20-26(25)36-39)38(14-16-41)31(43)37(27)13-15-40/h8-12,17-20,40-42H,13-16,21H2,1-7H3.
What are the key properties of 5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one?
5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one has a molecular weight of 585.75 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one is sourced from PubChem (CID 59390306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).