2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol

C41H38N10O — CID 15794189

IUPAC2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol
SMILESCc1cc(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c(O)c(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C41H38N10O/c1-26-18-27(20-50(22-37-42-29-10-2-3-11-30(29)43-37)23-38-44-31-12-4-5-13-32(31)45-38)41(52)28(19-26)21-51(24-39-46-33-14-6-7-15-34(33)47-39)25-40-48-35-16-8-9-17-36(35)49-40/h2-19,52H,20-25H2,1H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyUHPOPCGQRZHLAI-UHFFFAOYSA-N
MW686.82 g/mol
LogP7.61
Rot. Bonds12

About 2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol

2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol (PubChem CID 15794189) has the molecular formula C41H38N10O and a molecular weight of 686.82 g/mol. Its IUPAC name is 2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol
PubChem CID15794189
Molecular FormulaC41H38N10O
Molecular Weight686.82 g/mol
Exact Mass686.32
IUPAC Name2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol
SMILESCc1cc(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c(O)c(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C41H38N10O/c1-26-18-27(20-50(22-37-42-29-10-2-3-11-30(29)43-37)23-38-44-31-12-4-5-13-32(31)45-38)41(52)28(19-26)21-51(24-39-46-33-14-6-7-15-34(33)47-39)25-40-48-35-16-8-9-17-36(35)49-40/h2-19,52H,20-25H2,1H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyUHPOPCGQRZHLAI-UHFFFAOYSA-N
XLogP7.61
TPSA141.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 57.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol (CID 15794189) is 2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol is Cc1cc(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c(O)c(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol?
The InChIKey is UHPOPCGQRZHLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N10O/c1-26-18-27(20-50(22-37-42-29-10-2-3-11-30(29)43-37)23-38-44-31-12-4-5-13-32(31)45-38)41(52)28(19-26)21-51(24-39-46-33-14-6-7-15-34(33)47-39)25-40-48-35-16-8-9-17-36(35)49-40/h2-19,52H,20-25H2,1H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol?
2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol has a molecular weight of 686.82 g/mol, XLogP of 7.61, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 15794189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).