8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium

C32H24N3OY- — CID 176652023

IUPAC8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium
SMILESCc1ccc(C2=[C-]C3c4ocnc4C=CC3C=C2)[c-]c1-c1n(-c2ccccc2)c2ccccc2[n+]1C.[Y]
InChIInChI=1S/C32H24N3O.Y/c1-21-12-13-23(24-15-14-22-16-17-28-31(27(22)19-24)36-20-33-28)18-26(21)32-34(2)29-10-6-7-11-30(29)35(32)25-8-4-3-5-9-25;/h3-17,20,22,27H,1-2H3;/q-1;
InChIKeyWFBYCVLSBIWICP-UHFFFAOYSA-N
MW555.47 g/mol
LogP6.40
Rot. Bonds3

About 8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium

8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium (PubChem CID 176652023) has the molecular formula C32H24N3OY- and a molecular weight of 555.47 g/mol. Its IUPAC name is 8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium.

Molecular Properties

Compound Name8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium
PubChem CID176652023
Molecular FormulaC32H24N3OY-
Molecular Weight555.47 g/mol
Exact Mass555.10
IUPAC Name8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium
SMILESCc1ccc(C2=[C-]C3c4ocnc4C=CC3C=C2)[c-]c1-c1n(-c2ccccc2)c2ccccc2[n+]1C.[Y]
InChIInChI=1S/C32H24N3O.Y/c1-21-12-13-23(24-15-14-22-16-17-28-31(27(22)19-24)36-20-33-28)18-26(21)32-34(2)29-10-6-7-11-30(29)35(32)25-8-4-3-5-9-25;/h3-17,20,22,27H,1-2H3;/q-1;
InChIKeyWFBYCVLSBIWICP-UHFFFAOYSA-N
XLogP6.40
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.47
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium
CID 167338975
6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
CID 157285324
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 158554098
6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 157371212
2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464940
2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 153276083
1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium
CID 167339211
7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole
CID 159231177
2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123703734
6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole
CID 159581509

Frequently Asked Questions

What is the IUPAC name of 8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium?
The IUPAC name of 8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium (CID 176652023) is 8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium.
What is the SMILES notation for 8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium?
The canonical SMILES for 8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium is Cc1ccc(C2=[C-]C3c4ocnc4C=CC3C=C2)[c-]c1-c1n(-c2ccccc2)c2ccccc2[n+]1C.[Y].
What is the InChIKey of 8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium?
The InChIKey is WFBYCVLSBIWICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N3O.Y/c1-21-12-13-23(24-15-14-22-16-17-28-31(27(22)19-24)36-20-33-28)18-26(21)32-34(2)29-10-6-7-11-30(29)35(32)25-8-4-3-5-9-25;/h3-17,20,22,27H,1-2H3;/q-1;.
What are the key properties of 8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium?
8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium has a molecular weight of 555.47 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium is sourced from PubChem (CID 176652023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).