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

C45H55N11 — CID 118710797

IUPAC3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
SMILESCN1CCN(CCCCn2c3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3c3cc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)ccc32)CC1
InChIInChI=1S/C45H55N11/c1-50-16-22-53(23-17-50)14-4-5-15-56-42-12-6-32(44-46-38-10-8-34(30-40(38)48-44)54-24-18-51(2)19-25-54)28-36(42)37-29-33(7-13-43(37)56)45-47-39-11-9-35(31-41(39)49-45)55-26-20-52(3)21-27-55/h6-13,28-31H,4-5,14-27H2,1-3H3,(H,46,48)(H,47,49)
InChIKeyYZTQBUWEFWFWAE-UHFFFAOYSA-N
MW750.01 g/mol
LogP6.41
Rot. Bonds9

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

3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole (PubChem CID 118710797) has the molecular formula C45H55N11 and a molecular weight of 750.01 g/mol. Its IUPAC name is 3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole.

Molecular Properties

Compound Name3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
PubChem CID118710797
Molecular FormulaC45H55N11
Molecular Weight750.01 g/mol
Exact Mass749.46
IUPAC Name3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
SMILESCN1CCN(CCCCn2c3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3c3cc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)ccc32)CC1
InChIInChI=1S/C45H55N11/c1-50-16-22-53(23-17-50)14-4-5-15-56-42-12-6-32(44-46-38-10-8-34(30-40(38)48-44)54-24-18-51(2)19-25-54)28-36(42)37-29-33(7-13-43(37)56)45-47-39-11-9-35(31-41(39)49-45)55-26-20-52(3)21-27-55/h6-13,28-31H,4-5,14-27H2,1-3H3,(H,46,48)(H,47,49)
InChIKeyYZTQBUWEFWFWAE-UHFFFAOYSA-N
XLogP6.41
TPSA81.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.01
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole?
The IUPAC name of 3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole (CID 118710797) is 3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole.
What is the SMILES notation for 3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole?
The canonical SMILES for 3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole is CN1CCN(CCCCn2c3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3c3cc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)ccc32)CC1.
What is the InChIKey of 3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole?
The InChIKey is YZTQBUWEFWFWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N11/c1-50-16-22-53(23-17-50)14-4-5-15-56-42-12-6-32(44-46-38-10-8-34(30-40(38)48-44)54-24-18-51(2)19-25-54)28-36(42)37-29-33(7-13-43(37)56)45-47-39-11-9-35(31-41(39)49-45)55-26-20-52(3)21-27-55/h6-13,28-31H,4-5,14-27H2,1-3H3,(H,46,48)(H,47,49).
What are the key properties of 3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole?
3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole has a molecular weight of 750.01 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole is sourced from PubChem (CID 118710797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).