2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol

C41H38N10O — CID 18469849

IUPAC2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol
SMILESCc1cc(C(N)(Cn2cnc3ccccc32)Cn2cnc3ccccc32)c(O)c(C(N)(Cn2cnc3ccccc32)Cn2cnc3ccccc32)c1
InChIInChI=1S/C41H38N10O/c1-28-18-29(40(42,20-48-24-44-31-10-2-6-14-35(31)48)21-49-25-45-32-11-3-7-15-36(32)49)39(52)30(19-28)41(43,22-50-26-46-33-12-4-8-16-37(33)50)23-51-27-47-34-13-5-9-17-38(34)51/h2-19,24-27,52H,20-23,42-43H2,1H3
InChIKeyJNKSGYHBTSHVSN-UHFFFAOYSA-N
MW686.82 g/mol
LogP6.21
Rot. Bonds10

About 2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol

2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol (PubChem CID 18469849) has the molecular formula C41H38N10O and a molecular weight of 686.82 g/mol. Its IUPAC name is 2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol
PubChem CID18469849
Molecular FormulaC41H38N10O
Molecular Weight686.82 g/mol
Exact Mass686.32
IUPAC Name2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol
SMILESCc1cc(C(N)(Cn2cnc3ccccc32)Cn2cnc3ccccc32)c(O)c(C(N)(Cn2cnc3ccccc32)Cn2cnc3ccccc32)c1
InChIInChI=1S/C41H38N10O/c1-28-18-29(40(42,20-48-24-44-31-10-2-6-14-35(31)48)21-49-25-45-32-11-3-7-15-36(32)49)39(52)30(19-28)41(43,22-50-26-46-33-12-4-8-16-37(33)50)23-51-27-47-34-13-5-9-17-38(34)51/h2-19,24-27,52H,20-23,42-43H2,1H3
InChIKeyJNKSGYHBTSHVSN-UHFFFAOYSA-N
XLogP6.21
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol?
The IUPAC name of 2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol (CID 18469849) is 2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol?
The canonical SMILES for 2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol is Cc1cc(C(N)(Cn2cnc3ccccc32)Cn2cnc3ccccc32)c(O)c(C(N)(Cn2cnc3ccccc32)Cn2cnc3ccccc32)c1.
What is the InChIKey of 2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol?
The InChIKey is JNKSGYHBTSHVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N10O/c1-28-18-29(40(42,20-48-24-44-31-10-2-6-14-35(31)48)21-49-25-45-32-11-3-7-15-36(32)49)39(52)30(19-28)41(43,22-50-26-46-33-12-4-8-16-37(33)50)23-51-27-47-34-13-5-9-17-38(34)51/h2-19,24-27,52H,20-23,42-43H2,1H3.
What are the key properties of 2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol?
2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol has a molecular weight of 686.82 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-amino-1,3-bis(benzimidazol-1-yl)propan-2-yl]-4-methylphenol is sourced from PubChem (CID 18469849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).