2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole

C42H30N8O2 — CID 59762586

IUPAC2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole
SMILESCOc1ccc2nc(-c3cc(Oc4ccc(-c5nc6ccccc6[nH]5)c(-c5nc6ccc(C)cc6[nH]5)c4)ccc3-c3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C42H30N8O2/c1-23-11-17-35-37(19-23)49-41(47-35)29-20-25(12-15-27(29)39-43-31-7-3-4-8-32(31)44-39)52-26-13-16-28(40-45-33-9-5-6-10-34(33)46-40)30(21-26)42-48-36-18-14-24(51-2)22-38(36)50-42/h3-22H,1-2H3,(H,43,44)(H,45,46)(H,47,49)(H,48,50)
InChIKeyFPHATVAPBDRZCZ-UHFFFAOYSA-N
MW678.76 g/mol
LogP9.97
Rot. Bonds7

About 2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole

2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole (PubChem CID 59762586) has the molecular formula C42H30N8O2 and a molecular weight of 678.76 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole
PubChem CID59762586
Molecular FormulaC42H30N8O2
Molecular Weight678.76 g/mol
Exact Mass678.25
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole
SMILESCOc1ccc2nc(-c3cc(Oc4ccc(-c5nc6ccccc6[nH]5)c(-c5nc6ccc(C)cc6[nH]5)c4)ccc3-c3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C42H30N8O2/c1-23-11-17-35-37(19-23)49-41(47-35)29-20-25(12-15-27(29)39-43-31-7-3-4-8-32(31)44-39)52-26-13-16-28(40-45-33-9-5-6-10-34(33)46-40)30(21-26)42-48-36-18-14-24(51-2)22-38(36)50-42/h3-22H,1-2H3,(H,43,44)(H,45,46)(H,47,49)(H,48,50)
InChIKeyFPHATVAPBDRZCZ-UHFFFAOYSA-N
XLogP9.97
TPSA133.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole with MolForge

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Related Compounds

2-(2,5-dimethylphenyl)-6-methoxy-1H-benzimidazole
CID 65017877
2-(2-fluoro-4-methoxyphenyl)-1H-benzimidazole
CID 83402422
2-(1H-benzimidazol-2-yl)-4-methoxyphenol
CID 135463022
2-(2,4-dimethylphenyl)-1H-benzimidazole
CID 17010591
2-(2-fluorophenyl)-6-methoxy-1H-benzimidazole
CID 65017607
6-methoxy-2-naphthalen-1-yl-1H-benzimidazole
CID 65017512
2-(4-chloro-2-fluorophenyl)-6-methoxy-1H-benzimidazole
CID 65018051
2-(6-methoxynaphthalen-2-yl)-1H-benzimidazole
CID 56925290
3-(6-methoxy-1H-benzimidazol-2-yl)-5-methylthiophen-2-amine
CID 65017726
2-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]ethanamine
CID 65017722
3-(1H-benzimidazol-2-yl)-6-methoxy-N-(4-methylphenyl)chromen-2-imine
CID 5128973
N-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]acetamide
CID 18984570

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole (CID 59762586) is 2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole is COc1ccc2nc(-c3cc(Oc4ccc(-c5nc6ccccc6[nH]5)c(-c5nc6ccc(C)cc6[nH]5)c4)ccc3-c3nc4ccccc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole?
The InChIKey is FPHATVAPBDRZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N8O2/c1-23-11-17-35-37(19-23)49-41(47-35)29-20-25(12-15-27(29)39-43-31-7-3-4-8-32(31)44-39)52-26-13-16-28(40-45-33-9-5-6-10-34(33)46-40)30(21-26)42-48-36-18-14-24(51-2)22-38(36)50-42/h3-22H,1-2H3,(H,43,44)(H,45,46)(H,47,49)(H,48,50).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole?
2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole has a molecular weight of 678.76 g/mol, XLogP of 9.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 59762586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).