5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole

C52H40N16 — CID 69409779

IUPAC5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole
SMILESC(=Cc1nc2ccc(-c3ncccn3)cc2[nH]1)CC(c1nc2ccc(-c3ncccn3)cc2[nH]1)C1(c2ncccn2)C=CC2=NC(CCCCc3nc4ccc(-c5ncccn5)cc4[nH]3)=NC2=C1
InChIInChI=1S/C52H40N16/c1(9-44-61-36-15-12-32(28-40(36)64-44)47-53-20-4-21-54-47)2-10-45-63-39-18-19-52(31-43(39)66-45,51-59-26-7-27-60-51)35(50-67-38-17-14-34(30-42(38)68-50)49-57-24-6-25-58-49)8-3-11-46-62-37-16-13-33(29-41(37)65-46)48-55-22-5-23-56-48/h3-7,11-31,35H,1-2,8-10H2,(H,61,64)(H,62,65)(H,67,68)
InChIKeyLEJFZLVXJOYHSB-UHFFFAOYSA-N
MW889.00 g/mol
LogP9.32
Rot. Bonds14

About 5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole

5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole (PubChem CID 69409779) has the molecular formula C52H40N16 and a molecular weight of 889.00 g/mol. Its IUPAC name is 5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole.

Molecular Properties

Compound Name5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole
PubChem CID69409779
Molecular FormulaC52H40N16
Molecular Weight889.00 g/mol
Exact Mass888.36
IUPAC Name5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole
SMILESC(=Cc1nc2ccc(-c3ncccn3)cc2[nH]1)CC(c1nc2ccc(-c3ncccn3)cc2[nH]1)C1(c2ncccn2)C=CC2=NC(CCCCc3nc4ccc(-c5ncccn5)cc4[nH]3)=NC2=C1
InChIInChI=1S/C52H40N16/c1(9-44-61-36-15-12-32(28-40(36)64-44)47-53-20-4-21-54-47)2-10-45-63-39-18-19-52(31-43(39)66-45,51-59-26-7-27-60-51)35(50-67-38-17-14-34(30-42(38)68-50)49-57-24-6-25-58-49)8-3-11-46-62-37-16-13-33(29-41(37)65-46)48-55-22-5-23-56-48/h3-7,11-31,35H,1-2,8-10H2,(H,61,64)(H,62,65)(H,67,68)
InChIKeyLEJFZLVXJOYHSB-UHFFFAOYSA-N
XLogP9.32
TPSA213.88 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.00
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole with MolForge

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Related Compounds

6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pentyl]-1H-benzimidazole
CID 69026689
6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole
CID 90990493
2-butyl-6-(2-butyl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 101449351
6-(1H-imidazol-2-yl)-2-[2-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]ethenyl]-1H-benzimidazole
CID 54074890
6-(1H-benzimidazol-2-yl)-2-octyl-1H-benzimidazole
CID 54132901
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
6-ethoxy-2-heptadecyl-1H-benzimidazole
CID 71336716
6-chloro-2-[6-(6-chloro-1H-benzimidazol-2-yl)hexyl]-1H-benzimidazole
CID 23276808
5-(6-bromo-1H-benzimidazol-2-yl)pentanoic acid
CID 54920063
3-(6-bromo-1H-benzimidazol-2-yl)propan-1-ol
CID 4162826
2-hexyl-6-methoxy-1H-benzimidazole
CID 114753150
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764

Frequently Asked Questions

What is the IUPAC name of 5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole?
The IUPAC name of 5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole (CID 69409779) is 5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole.
What is the SMILES notation for 5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole?
The canonical SMILES for 5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole is C(=Cc1nc2ccc(-c3ncccn3)cc2[nH]1)CC(c1nc2ccc(-c3ncccn3)cc2[nH]1)C1(c2ncccn2)C=CC2=NC(CCCCc3nc4ccc(-c5ncccn5)cc4[nH]3)=NC2=C1.
What is the InChIKey of 5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole?
The InChIKey is LEJFZLVXJOYHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N16/c1(9-44-61-36-15-12-32(28-40(36)64-44)47-53-20-4-21-54-47)2-10-45-63-39-18-19-52(31-43(39)66-45,51-59-26-7-27-60-51)35(50-67-38-17-14-34(30-42(38)68-50)49-57-24-6-25-58-49)8-3-11-46-62-37-16-13-33(29-41(37)65-46)48-55-22-5-23-56-48/h3-7,11-31,35H,1-2,8-10H2,(H,61,64)(H,62,65)(H,67,68).
What are the key properties of 5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole?
5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole has a molecular weight of 889.00 g/mol, XLogP of 9.32, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole is sourced from PubChem (CID 69409779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).