bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate

C42H54N4O3 — CID 139152324

IUPACbis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate
SMILESCC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c(C(C)(C)C)c1.O
InChIInChI=1S/2C21H26N2O.H2O/c2*1-20(2,3)13-11-14(18(24)15(12-13)21(4,5)6)19-22-16-9-7-8-10-17(16)23-19;/h2*7-12,24H,1-6H3,(H,22,23);1H2
InChIKeyFRSUIBFZZSOJCW-UHFFFAOYSA-N
MW662.92 g/mol
LogP10.24
Rot. Bonds2

About bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate

bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate (PubChem CID 139152324) has the molecular formula C42H54N4O3 and a molecular weight of 662.92 g/mol. Its IUPAC name is bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate.

Molecular Properties

Compound Namebis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate
PubChem CID139152324
Molecular FormulaC42H54N4O3
Molecular Weight662.92 g/mol
Exact Mass662.42
IUPAC Namebis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate
SMILESCC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c(C(C)(C)C)c1.O
InChIInChI=1S/2C21H26N2O.H2O/c2*1-20(2,3)13-11-14(18(24)15(12-13)21(4,5)6)19-22-16-9-7-8-10-17(16)23-19;/h2*7-12,24H,1-6H3,(H,22,23);1H2
InChIKeyFRSUIBFZZSOJCW-UHFFFAOYSA-N
XLogP10.24
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 510.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate?
The IUPAC name of bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate (CID 139152324) is bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate.
What is the SMILES notation for bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate?
The canonical SMILES for bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate is CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c(C(C)(C)C)c1.O.
What is the InChIKey of bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate?
The InChIKey is FRSUIBFZZSOJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H26N2O.H2O/c2*1-20(2,3)13-11-14(18(24)15(12-13)21(4,5)6)19-22-16-9-7-8-10-17(16)23-19;/h2*7-12,24H,1-6H3,(H,22,23);1H2.
What are the key properties of bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate?
bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate has a molecular weight of 662.92 g/mol, XLogP of 10.24, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate is sourced from PubChem (CID 139152324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).