1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide

C54H34N8O2 — CID 165155048

IUPAC1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide
SMILES[c-]1n(-c2ccc3ccccc3c2)c2ccccc2[n+]1-c1cncc(Oc2ccnc(-c3cc(Oc4cncc(-[n+]5[c-]n(-c6ccc7ccccc7c6)c6ccccc65)c4)ccn3)c2)c1
InChIInChI=1S/C54H34N8O2/c1-3-11-39-25-41(19-17-37(39)9-1)59-35-61(53-15-7-5-13-51(53)59)43-27-47(33-55-31-43)63-45-21-23-57-49(29-45)50-30-46(22-24-58-50)64-48-28-44(32-56-34-48)62-36-60(52-14-6-8-16-54(52)62)42-20-18-38-10-2-4-12-40(38)26-42/h1-34H
InChIKeyOYIPJLTXIVIEII-UHFFFAOYSA-N
MW826.92 g/mol
LogP10.87
Rot. Bonds9

About 1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide

1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide (PubChem CID 165155048) has the molecular formula C54H34N8O2 and a molecular weight of 826.92 g/mol. Its IUPAC name is 1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide.

Molecular Properties

Compound Name1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide
PubChem CID165155048
Molecular FormulaC54H34N8O2
Molecular Weight826.92 g/mol
Exact Mass826.28
IUPAC Name1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide
SMILES[c-]1n(-c2ccc3ccccc3c2)c2ccccc2[n+]1-c1cncc(Oc2ccnc(-c3cc(Oc4cncc(-[n+]5[c-]n(-c6ccc7ccccc7c6)c6ccccc65)c4)ccn3)c2)c1
InChIInChI=1S/C54H34N8O2/c1-3-11-39-25-41(19-17-37(39)9-1)59-35-61(53-15-7-5-13-51(53)59)43-27-47(33-55-31-43)63-45-21-23-57-49(29-45)50-30-46(22-24-58-50)64-48-28-44(32-56-34-48)62-36-60(52-14-6-8-16-54(52)62)42-20-18-38-10-2-4-12-40(38)26-42/h1-34H
InChIKeyOYIPJLTXIVIEII-UHFFFAOYSA-N
XLogP10.87
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.92
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide with MolForge

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Launch Full Analysis

Related Compounds

1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide
CID 165155069
4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline
CID 165154911
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2-pyrrolidin-1-ylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylphenyl)-2H-benzimidazol-1-ium-2-ide
CID 165155071
3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine
CID 165154926
9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole
CID 171765855
2-[[5-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 171765646
1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline
CID 154594887
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 168813456
2-[[5-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 171765234
9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-6-phenylcarbazole
CID 171765617
9,21-dimethyl-15-[3-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-18-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
CID 176844761
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole
CID 163537166

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide?
The IUPAC name of 1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide (CID 165155048) is 1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide.
What is the SMILES notation for 1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide?
The canonical SMILES for 1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide is [c-]1n(-c2ccc3ccccc3c2)c2ccccc2[n+]1-c1cncc(Oc2ccnc(-c3cc(Oc4cncc(-[n+]5[c-]n(-c6ccc7ccccc7c6)c6ccccc65)c4)ccn3)c2)c1.
What is the InChIKey of 1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide?
The InChIKey is OYIPJLTXIVIEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N8O2/c1-3-11-39-25-41(19-17-37(39)9-1)59-35-61(53-15-7-5-13-51(53)59)43-27-47(33-55-31-43)63-45-21-23-57-49(29-45)50-30-46(22-24-58-50)64-48-28-44(32-56-34-48)62-36-60(52-14-6-8-16-54(52)62)42-20-18-38-10-2-4-12-40(38)26-42/h1-34H.
What are the key properties of 1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide?
1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide has a molecular weight of 826.92 g/mol, XLogP of 10.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide is sourced from PubChem (CID 165155048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).