2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole

C48H34N4O2 — CID 163818985

IUPAC2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole
SMILESCOc1ccc2cc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)ccc2c1-c1c(OC)ccc2cc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)ccc12
InChIInChI=1S/C48H34N4O2/c1-53-43-25-21-35-27-33(29-11-15-31(16-12-29)47-49-39-7-3-4-8-40(39)50-47)19-23-37(35)45(43)46-38-24-20-34(28-36(38)22-26-44(46)54-2)30-13-17-32(18-14-30)48-51-41-9-5-6-10-42(41)52-48/h3-28H,1-2H3,(H,49,50)(H,51,52)
InChIKeyNTTSCFMULAOFLG-UHFFFAOYSA-N
MW698.83 g/mol
LogP12.10
Rot. Bonds7

About 2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole

2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole (PubChem CID 163818985) has the molecular formula C48H34N4O2 and a molecular weight of 698.83 g/mol. Its IUPAC name is 2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole
PubChem CID163818985
Molecular FormulaC48H34N4O2
Molecular Weight698.83 g/mol
Exact Mass698.27
IUPAC Name2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole
SMILESCOc1ccc2cc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)ccc2c1-c1c(OC)ccc2cc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)ccc12
InChIInChI=1S/C48H34N4O2/c1-53-43-25-21-35-27-33(29-11-15-31(16-12-29)47-49-39-7-3-4-8-40(39)50-47)19-23-37(35)45(43)46-38-24-20-34(28-36(38)22-26-44(46)54-2)30-13-17-32(18-14-30)48-51-41-9-5-6-10-42(41)52-48/h3-28H,1-2H3,(H,49,50)(H,51,52)
InChIKeyNTTSCFMULAOFLG-UHFFFAOYSA-N
XLogP12.10
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 512.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-{2'-[4-(3-Dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
CID 1946
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CID 2055675
1-(2,3-Dibenzimidazol-2-ylpropyl)-2-methoxybenzene
CID 2907920
2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 10366792
2,5-Bis[2-benzimidazolylimino]-3a,6a-bis(3-methoxyphenyl)-1,2,3,3a,4,5,6,6a-octahydroimidazo[4.5-d]imidazole
CID 18319652
2-[4-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]phenyl]-1H-benzimidazole
CID 24900492
1,5-Bis[4-(2-benzimidazolyl)phenoxy]pentane
CID 25010379
2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole
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2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
CID 25255576
2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole
CID 25255577
2-[3-[5-[3-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
CID 25255579
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CID 2837681

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole (CID 163818985) is 2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole is COc1ccc2cc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)ccc2c1-c1c(OC)ccc2cc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)ccc12.
What is the InChIKey of 2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole?
The InChIKey is NTTSCFMULAOFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4O2/c1-53-43-25-21-35-27-33(29-11-15-31(16-12-29)47-49-39-7-3-4-8-40(39)50-47)19-23-37(35)45(43)46-38-24-20-34(28-36(38)22-26-44(46)54-2)30-13-17-32(18-14-30)48-51-41-9-5-6-10-42(41)52-48/h3-28H,1-2H3,(H,49,50)(H,51,52).
What are the key properties of 2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole?
2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole has a molecular weight of 698.83 g/mol, XLogP of 12.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[6-[4-(1H-benzimidazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 163818985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).