3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole

C59H63N15 — CID 137100819

IUPAC3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
SMILESCN1CCN(CCCCn2c3ccc(-c4nc5cc(-c6nc7cc(N8CCN(C)CC8)ccc7[nH]6)ccc5[nH]4)cc3c3cc(-c4nc5cc(-c6nc7cc(N8CCN(C)CC8)ccc7[nH]6)ccc5[nH]4)ccc32)CC1
InChIInChI=1S/C59H63N15/c1-68-20-26-71(27-21-68)18-4-5-19-74-54-16-8-38(56-60-46-12-6-40(34-50(46)64-56)58-62-48-14-10-42(36-52(48)66-58)72-28-22-69(2)23-29-72)32-44(54)45-33-39(9-17-55(45)74)57-61-47-13-7-41(35-51(47)65-57)59-63-49-15-11-43(37-53(49)67-59)73-30-24-70(3)25-31-73/h6-17,32-37H,4-5,18-31H2,1-3H3,(H,60,64)(H,61,65)(H,62,66)(H,63,67)
InChIKeyYVIIONKZWIBXMX-UHFFFAOYSA-N
MW982.26 g/mol
LogP9.50
Rot. Bonds11

About 3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole

3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole (PubChem CID 137100819) has the molecular formula C59H63N15 and a molecular weight of 982.26 g/mol. Its IUPAC name is 3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole.

Molecular Properties

Compound Name3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
PubChem CID137100819
Molecular FormulaC59H63N15
Molecular Weight982.26 g/mol
Exact Mass981.54
IUPAC Name3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
SMILESCN1CCN(CCCCn2c3ccc(-c4nc5cc(-c6nc7cc(N8CCN(C)CC8)ccc7[nH]6)ccc5[nH]4)cc3c3cc(-c4nc5cc(-c6nc7cc(N8CCN(C)CC8)ccc7[nH]6)ccc5[nH]4)ccc32)CC1
InChIInChI=1S/C59H63N15/c1-68-20-26-71(27-21-68)18-4-5-19-74-54-16-8-38(56-60-46-12-6-40(34-50(46)64-56)58-62-48-14-10-42(36-52(48)66-58)72-28-22-69(2)23-29-72)32-44(54)45-33-39(9-17-55(45)74)57-61-47-13-7-41(35-51(47)65-57)59-63-49-15-11-43(37-53(49)67-59)73-30-24-70(3)25-31-73/h6-17,32-37H,4-5,18-31H2,1-3H3,(H,60,64)(H,61,65)(H,62,66)(H,63,67)
InChIKeyYVIIONKZWIBXMX-UHFFFAOYSA-N
XLogP9.50
TPSA139.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.26
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole with MolForge

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Related Compounds

Methylproamine
CID 448201
Hoechst 34580
CID 448202
6-(4-methylpiperazin-1-yl)-2-(2-phenyl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 44386667
6-(4-Methylpiperazin-1-yl)-2'-(naphthalen-2-yl)-1H,3'H-2,5'-bibenzo[d]imidazole
CID 10321921
6-(4-methylpiperazin-1-yl)-2-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 10389441
2-(2-methylphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 10764715
2-(3-methylphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 44386468
3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
CID 118710797
2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol
CID 118710798
4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine
CID 118710799
2-[4-[2-[9-[4-(dimethylamino)butyl]-6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol
CID 145977827
N,N,N',N'-tetrakis[(6-methyl-1H-benzimidazol-2-yl)methyl]ethane-1,2-diamine
CID 335974

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole?
The IUPAC name of 3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole (CID 137100819) is 3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole.
What is the SMILES notation for 3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole?
The canonical SMILES for 3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole is CN1CCN(CCCCn2c3ccc(-c4nc5cc(-c6nc7cc(N8CCN(C)CC8)ccc7[nH]6)ccc5[nH]4)cc3c3cc(-c4nc5cc(-c6nc7cc(N8CCN(C)CC8)ccc7[nH]6)ccc5[nH]4)ccc32)CC1.
What is the InChIKey of 3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole?
The InChIKey is YVIIONKZWIBXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63N15/c1-68-20-26-71(27-21-68)18-4-5-19-74-54-16-8-38(56-60-46-12-6-40(34-50(46)64-56)58-62-48-14-10-42(36-52(48)66-58)72-28-22-69(2)23-29-72)32-44(54)45-33-39(9-17-55(45)74)57-61-47-13-7-41(35-51(47)65-57)59-63-49-15-11-43(37-53(49)67-59)73-30-24-70(3)25-31-73/h6-17,32-37H,4-5,18-31H2,1-3H3,(H,60,64)(H,61,65)(H,62,66)(H,63,67).
What are the key properties of 3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole?
3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole has a molecular weight of 982.26 g/mol, XLogP of 9.50, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole is sourced from PubChem (CID 137100819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).