[7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C61H69N10O3Si+ — CID 158946252

IUPAC[7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCNC(=O)C7CCN(C(=O)c8ccccc8C8=C9C=CC(=[N+](C)C)C=C9[Si](C)(C)c9cc(N(C)C)ccc98)CC7)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C61H68N10O3Si/c1-67(2)43-17-22-49-55(38-43)75(6,7)56-39-44(68(3)4)18-23-50(56)57(49)47-12-8-9-13-48(47)61(73)71-29-26-41(27-30-71)60(72)62-28-10-11-35-74-46-20-14-40(15-21-46)58-63-51-24-16-42(36-53(51)65-58)59-64-52-25-19-45(37-54(52)66-59)70-33-31-69(5)32-34-70/h8-9,12-25,36-39,41H,10-11,26-35H2,1-7H3,(H2,62,72,73)/p+1
InChIKeyAXBCILTZCCFVEN-UHFFFAOYSA-O
MW1018.38 g/mol
LogP8.90
Rot. Bonds13

About [7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 158946252) has the molecular formula C61H69N10O3Si+ and a molecular weight of 1018.38 g/mol. Its IUPAC name is [7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID158946252
Molecular FormulaC61H69N10O3Si+
Molecular Weight1018.38 g/mol
Exact Mass1017.53
IUPAC Name[7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCNC(=O)C7CCN(C(=O)c8ccccc8C8=C9C=CC(=[N+](C)C)C=C9[Si](C)(C)c9cc(N(C)C)ccc98)CC7)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C61H68N10O3Si/c1-67(2)43-17-22-49-55(38-43)75(6,7)56-39-44(68(3)4)18-23-50(56)57(49)47-12-8-9-13-48(47)61(73)71-29-26-41(27-30-71)60(72)62-28-10-11-35-74-46-20-14-40(15-21-46)58-63-51-24-16-42(36-53(51)65-58)59-64-52-25-19-45(37-54(52)66-59)70-33-31-69(5)32-34-70/h8-9,12-25,36-39,41H,10-11,26-35H2,1-7H3,(H2,62,72,73)/p+1
InChIKeyAXBCILTZCCFVEN-UHFFFAOYSA-O
XLogP8.90
TPSA128.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.38
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
6-(4-methylpiperazin-1-yl)-2-[2-[4-(6-prop-2-ynoxyhexoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 134157712
tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate
CID 163695979
N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 174053425
5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid
CID 121371893
N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 130330206
6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58160590
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203
azane;2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 69083444
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;tetrahydrate;trihydrochloride
CID 146675206
formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline
CID 145089484
6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide
CID 87449650

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 158946252) is [7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCNC(=O)C7CCN(C(=O)c8ccccc8C8=C9C=CC(=[N+](C)C)C=C9[Si](C)(C)c9cc(N(C)C)ccc98)CC7)cc6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of [7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is AXBCILTZCCFVEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H68N10O3Si/c1-67(2)43-17-22-49-55(38-43)75(6,7)56-39-44(68(3)4)18-23-50(56)57(49)47-12-8-9-13-48(47)61(73)71-29-26-41(27-30-71)60(72)62-28-10-11-35-74-46-20-14-40(15-21-46)58-63-51-24-16-42(36-53(51)65-58)59-64-52-25-19-45(37-54(52)66-59)70-33-31-69(5)32-34-70/h8-9,12-25,36-39,41H,10-11,26-35H2,1-7H3,(H2,62,72,73)/p+1.
What are the key properties of [7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 1018.38 g/mol, XLogP of 8.90, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-5,5-dimethyl-10-[2-[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butylcarbamoyl]piperidine-1-carbonyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 158946252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).