2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium

C37H39N2O+ — CID 140855388

IUPAC2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium
SMILESCc1cc(C)cc(-c2n(C)c(-c3c(C)ccc4c3oc3ccccc34)c[n+]2-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C37H39N2O/c1-22(2)28-13-11-14-29(23(3)4)35(28)39-21-32(38(8)37(39)27-19-24(5)18-25(6)20-27)34-26(7)16-17-31-30-12-9-10-15-33(30)40-36(31)34/h9-23H,1-8H3/q+1
InChIKeySSVQKCPLLMIIDL-UHFFFAOYSA-N
MW527.73 g/mol
LogP9.71
Rot. Bonds5

About 2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium

2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium (PubChem CID 140855388) has the molecular formula C37H39N2O+ and a molecular weight of 527.73 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium
PubChem CID140855388
Molecular FormulaC37H39N2O+
Molecular Weight527.73 g/mol
Exact Mass527.31
IUPAC Name2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium
SMILESCc1cc(C)cc(-c2n(C)c(-c3c(C)ccc4c3oc3ccccc34)c[n+]2-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C37H39N2O/c1-22(2)28-13-11-14-29(23(3)4)35(28)39-21-32(38(8)37(39)27-19-24(5)18-25(6)20-27)34-26(7)16-17-31-30-12-9-10-15-33(30)40-36(31)34/h9-23H,1-8H3/q+1
InChIKeySSVQKCPLLMIIDL-UHFFFAOYSA-N
XLogP9.71
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium
CID 140855362
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
CID 161305429
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 153259447
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)benzimidazol-1-ium
CID 172541917
1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium
CID 140940248
1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322423
1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium
CID 140940385
3-[10-(3,5-dimethylphenyl)anthracen-9-yl]dibenzofuran
CID 58991814
5-methyl-4-propan-2-yl-[1]benzofuro[3,2-c]carbazole
CID 169028023
1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
CID 158285578
CID 167400605
CID 167400605

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium?
The IUPAC name of 2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium (CID 140855388) is 2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium?
The canonical SMILES for 2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium is Cc1cc(C)cc(-c2n(C)c(-c3c(C)ccc4c3oc3ccccc34)c[n+]2-c2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium?
The InChIKey is SSVQKCPLLMIIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N2O/c1-22(2)28-13-11-14-29(23(3)4)35(28)39-21-32(38(8)37(39)27-19-24(5)18-25(6)20-27)34-26(7)16-17-31-30-12-9-10-15-33(30)40-36(31)34/h9-23H,1-8H3/q+1.
What are the key properties of 2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium?
2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium has a molecular weight of 527.73 g/mol, XLogP of 9.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium is sourced from PubChem (CID 140855388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).