2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol

C73H62N10O — CID 172879431

IUPAC2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol
SMILESC=Cc1ccc(-c2nc3ccccc3n2CN(Cc2cc(C)cc(CN(Cn3c(-c4ccc(C=C)cc4)nc4ccccc43)Cn3c(-c4ccc(C=C)cc4)nc4ccccc43)c2O)Cn2c(-c3ccc(C=C)cc3)nc3ccccc32)cc1
InChIInChI=1S/C73H62N10O/c1-6-51-26-34-55(35-27-51)70-74-61-18-10-14-22-65(61)80(70)46-78(47-81-66-23-15-11-19-62(66)75-71(81)56-36-28-52(7-2)29-37-56)44-59-42-50(5)43-60(69(59)84)45-79(48-82-67-24-16-12-20-63(67)76-72(82)57-38-30-53(8-3)31-39-57)49-83-68-25-17-13-21-64(68)77-73(83)58-40-32-54(9-4)33-41-58/h6-43,84H,1-4,44-49H2,5H3
InChIKeySOXQVOIJZFAERF-UHFFFAOYSA-N
MW1095.37 g/mol
LogP16.57
Rot. Bonds20

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

2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol (PubChem CID 172879431) has the molecular formula C73H62N10O and a molecular weight of 1095.37 g/mol. Its IUPAC name is 2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol
PubChem CID172879431
Molecular FormulaC73H62N10O
Molecular Weight1095.37 g/mol
Exact Mass1094.51
IUPAC Name2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol
SMILESC=Cc1ccc(-c2nc3ccccc3n2CN(Cc2cc(C)cc(CN(Cn3c(-c4ccc(C=C)cc4)nc4ccccc43)Cn3c(-c4ccc(C=C)cc4)nc4ccccc43)c2O)Cn2c(-c3ccc(C=C)cc3)nc3ccccc32)cc1
InChIInChI=1S/C73H62N10O/c1-6-51-26-34-55(35-27-51)70-74-61-18-10-14-22-65(61)80(70)46-78(47-81-66-23-15-11-19-62(66)75-71(81)56-36-28-52(7-2)29-37-56)44-59-42-50(5)43-60(69(59)84)45-79(48-82-67-24-16-12-20-63(67)76-72(82)57-38-30-53(8-3)31-39-57)49-83-68-25-17-13-21-64(68)77-73(83)58-40-32-54(9-4)33-41-58/h6-43,84H,1-4,44-49H2,5H3
InChIKeySOXQVOIJZFAERF-UHFFFAOYSA-N
XLogP16.57
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.37
LogP ≤ 516.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol with MolForge

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Related Compounds

4-methyl-2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715143
2-[1-(2-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
CID 682797
2-{[(1-butyl-1H-benzimidazol-2-yl)amino]methyl}-4-methylphenol
CID 2902650
4-Methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 889093
2-[[2-[1-[4-(2-Methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenol
CID 70681750
1-[1-[(1-Hydroxynaphthalen-2-yl)methyl]benzimidazol-2-yl]naphthalen-2-ol
CID 136257959
4-(2-Butyl-benzoimidazol-1-ylmethyl)-2-iodo-6-methyl-phenol
CID 44308785
4-(2-Butyl-benzoimidazol-1-ylmethyl)-2,6-dimethyl-phenol
CID 44309268
2-[[1H-benzimidazol-2-ylmethyl(benzyl)amino]methyl]-6-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol;hydrochloride
CID 386989
2-(((1H-Benzimidazol-2-ylmethyl)(benzyl)amino)methyl)-6-((bis(1H-benzimidazol-2-ylmethyl)amino)methyl)-4-methylphenol hydrochloride
CID 386990
2,6-Di-tert-butyl-4-(2-butyl-benzoimidazol-1-ylmethyl)-phenol
CID 44309020
2-{[(1-ethyl-1H-benzimidazol-2-yl)amino]methyl}-4-methylphenol
CID 787408

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol (CID 172879431) is 2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol is C=Cc1ccc(-c2nc3ccccc3n2CN(Cc2cc(C)cc(CN(Cn3c(-c4ccc(C=C)cc4)nc4ccccc43)Cn3c(-c4ccc(C=C)cc4)nc4ccccc43)c2O)Cn2c(-c3ccc(C=C)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol?
The InChIKey is SOXQVOIJZFAERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H62N10O/c1-6-51-26-34-55(35-27-51)70-74-61-18-10-14-22-65(61)80(70)46-78(47-81-66-23-15-11-19-62(66)75-71(81)56-36-28-52(7-2)29-37-56)44-59-42-50(5)43-60(69(59)84)45-79(48-82-67-24-16-12-20-63(67)76-72(82)57-38-30-53(8-3)31-39-57)49-83-68-25-17-13-21-64(68)77-73(83)58-40-32-54(9-4)33-41-58/h6-43,84H,1-4,44-49H2,5H3.
What are the key properties of 2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol?
2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol has a molecular weight of 1095.37 g/mol, XLogP of 16.57, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[bis[[2-(4-ethenylphenyl)benzimidazol-1-yl]methyl]amino]methyl]-4-methylphenol is sourced from PubChem (CID 172879431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).