6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole

C38H34N12 — CID 10628126

IUPAC6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESc1cc2nc(-c3ccc4nc(CCCCc5nc6ccc(-c7nc8ccc(C9=NCCN9)cc8[nH]7)cc6[nH]5)[nH]c4c3)[nH]c2cc1C1=NCCN1
InChIInChI=1S/C38H34N12/c1(3-33-43-25-9-7-23(19-29(25)45-33)37-47-27-11-5-21(17-31(27)49-37)35-39-13-14-40-35)2-4-34-44-26-10-8-24(20-30(26)46-34)38-48-28-12-6-22(18-32(28)50-38)36-41-15-16-42-36/h5-12,17-20H,1-4,13-16H2,(H,39,40)(H,41,42)(H,43,45)(H,44,46)(H,47,49)(H,48,50)
InChIKeyBNLILOHZAOLQNQ-UHFFFAOYSA-N
MW658.77 g/mol
LogP5.79
Rot. Bonds9

About 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole (PubChem CID 10628126) has the molecular formula C38H34N12 and a molecular weight of 658.77 g/mol. Its IUPAC name is 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
PubChem CID10628126
Molecular FormulaC38H34N12
Molecular Weight658.77 g/mol
Exact Mass658.30
IUPAC Name6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESc1cc2nc(-c3ccc4nc(CCCCc5nc6ccc(-c7nc8ccc(C9=NCCN9)cc8[nH]7)cc6[nH]5)[nH]c4c3)[nH]c2cc1C1=NCCN1
InChIInChI=1S/C38H34N12/c1(3-33-43-25-9-7-23(19-29(25)45-33)37-47-27-11-5-21(17-31(27)49-37)35-39-13-14-40-35)2-4-34-44-26-10-8-24(20-30(26)46-34)38-48-28-12-6-22(18-32(28)50-38)36-41-15-16-42-36/h5-12,17-20H,1-4,13-16H2,(H,39,40)(H,41,42)(H,43,45)(H,44,46)(H,47,49)(H,48,50)
InChIKeyBNLILOHZAOLQNQ-UHFFFAOYSA-N
XLogP5.79
TPSA163.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 55.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole (CID 10628126) is 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole is c1cc2nc(-c3ccc4nc(CCCCc5nc6ccc(-c7nc8ccc(C9=NCCN9)cc8[nH]7)cc6[nH]5)[nH]c4c3)[nH]c2cc1C1=NCCN1.
What is the InChIKey of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The InChIKey is BNLILOHZAOLQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N12/c1(3-33-43-25-9-7-23(19-29(25)45-33)37-47-27-11-5-21(17-31(27)49-37)35-39-13-14-40-35)2-4-34-44-26-10-8-24(20-30(26)46-34)38-48-28-12-6-22(18-32(28)50-38)36-41-15-16-42-36/h5-12,17-20H,1-4,13-16H2,(H,39,40)(H,41,42)(H,43,45)(H,44,46)(H,47,49)(H,48,50).
What are the key properties of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole has a molecular weight of 658.77 g/mol, XLogP of 5.79, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 10628126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).