1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium

C51H37N2O+ — CID 167387895

IUPAC1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium
SMILESCc1ccc2c(oc3c4ccccc4ccc23)c1-c1n(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc[n+]1C
InChIInChI=1S/C51H37N2O/c1-34-12-30-47-46-31-27-43-10-6-7-11-45(43)49(46)54-50(47)48(34)51-52(2)32-33-53(51)44-28-25-42(26-29-44)41-23-21-40(22-24-41)39-19-17-38(18-20-39)37-15-13-36(14-16-37)35-8-4-3-5-9-35/h3-33H,1-2H3/q+1
InChIKeyJUBWINGGHVZSGE-UHFFFAOYSA-N
MW693.87 g/mol
LogP13.00
Rot. Bonds6

About 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium

1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium (PubChem CID 167387895) has the molecular formula C51H37N2O+ and a molecular weight of 693.87 g/mol. Its IUPAC name is 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium
PubChem CID167387895
Molecular FormulaC51H37N2O+
Molecular Weight693.87 g/mol
Exact Mass693.29
IUPAC Name1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium
SMILESCc1ccc2c(oc3c4ccccc4ccc23)c1-c1n(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc[n+]1C
InChIInChI=1S/C51H37N2O/c1-34-12-30-47-46-31-27-43-10-6-7-11-45(43)49(46)54-50(47)48(34)51-52(2)32-33-53(51)44-28-25-42(26-29-44)41-23-21-40(22-24-41)39-19-17-38(18-20-39)37-15-13-36(14-16-37)35-8-4-3-5-9-35/h3-33H,1-2H3/q+1
InChIKeyJUBWINGGHVZSGE-UHFFFAOYSA-N
XLogP13.00
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 164849873
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
CID 157188990
2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464881
2-[6-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium
CID 164849926
1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium
CID 167388148
2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium
CID 166570692
1-methyl-2-(2-methyl-5-naphthalen-2-ylphenyl)-3-phenylimidazol-1-ium
CID 167339139
4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044202
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazole
CID 170111816
6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile
CID 176787666
2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium
CID 166570575
2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 140708311

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium?
The IUPAC name of 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium (CID 167387895) is 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium is Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1n(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc[n+]1C.
What is the InChIKey of 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium?
The InChIKey is JUBWINGGHVZSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N2O/c1-34-12-30-47-46-31-27-43-10-6-7-11-45(43)49(46)54-50(47)48(34)51-52(2)32-33-53(51)44-28-25-42(26-29-44)41-23-21-40(22-24-41)39-19-17-38(18-20-39)37-15-13-36(14-16-37)35-8-4-3-5-9-35/h3-33H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium?
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium has a molecular weight of 693.87 g/mol, XLogP of 13.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium is sourced from PubChem (CID 167387895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).