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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Related Compounds

CID 1504
CID 1504
CID 447506
CID 447506
CID 787402
CID 787402
CID 135559095
CID 135559095
CID 359278
CID 359278
CID 3292638
CID 3292638
CID 44408256
CID 44408256
CID 139189546
CID 139189546
CID 155524634
CID 155524634
CID 155527978
CID 155527978
CID 155556323
CID 155556323
CID 164613920
CID 164613920

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).