2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol

C47H61N5O2 — CID 138618216

IUPAC2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol
SMILESCN(C)CCCOc1c(C(C)(C)C)cc(-c2nc3ccc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)cc3[nH]2)cc1C(C)(C)C
InChIInChI=1S/C47H61N5O2/c1-44(2,3)32-22-30(23-33(40(32)53)45(4,5)6)42-48-36-18-16-28(26-38(36)50-42)29-17-19-37-39(27-29)51-43(49-37)31-24-34(46(7,8)9)41(35(25-31)47(10,11)12)54-21-15-20-52(13)14/h16-19,22-27,53H,15,20-21H2,1-14H3,(H,48,50)(H,49,51)
InChIKeyJHYMEZYJJFNEKB-UHFFFAOYSA-N
MW728.04 g/mol
LogP11.67
Rot. Bonds8

About 2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol

2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol (PubChem CID 138618216) has the molecular formula C47H61N5O2 and a molecular weight of 728.04 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol
PubChem CID138618216
Molecular FormulaC47H61N5O2
Molecular Weight728.04 g/mol
Exact Mass727.48
IUPAC Name2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol
SMILESCN(C)CCCOc1c(C(C)(C)C)cc(-c2nc3ccc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)cc3[nH]2)cc1C(C)(C)C
InChIInChI=1S/C47H61N5O2/c1-44(2,3)32-22-30(23-33(40(32)53)45(4,5)6)42-48-36-18-16-28(26-38(36)50-42)29-17-19-37-39(27-29)51-43(49-37)31-24-34(46(7,8)9)41(35(25-31)47(10,11)12)54-21-15-20-52(13)14/h16-19,22-27,53H,15,20-21H2,1-14H3,(H,48,50)(H,49,51)
InChIKeyJHYMEZYJJFNEKB-UHFFFAOYSA-N
XLogP11.67
TPSA90.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.04
LogP ≤ 511.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol (CID 138618216) is 2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol is CN(C)CCCOc1c(C(C)(C)C)cc(-c2nc3ccc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)cc3[nH]2)cc1C(C)(C)C.
What is the InChIKey of 2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol?
The InChIKey is JHYMEZYJJFNEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N5O2/c1-44(2,3)32-22-30(23-33(40(32)53)45(4,5)6)42-48-36-18-16-28(26-38(36)50-42)29-17-19-37-39(27-29)51-43(49-37)31-24-34(46(7,8)9)41(35(25-31)47(10,11)12)54-21-15-20-52(13)14/h16-19,22-27,53H,15,20-21H2,1-14H3,(H,48,50)(H,49,51).
What are the key properties of 2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol?
2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol has a molecular weight of 728.04 g/mol, XLogP of 11.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[6-[2-[3,5-ditert-butyl-4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol is sourced from PubChem (CID 138618216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).