2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine

C40H40N5O+ — CID 167387905

IUPAC2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine
SMILES[2H]C([2H])([2H])c1nc(-c2ccc(-c3cc(C([2H])(C)C)c(-n4cc[n+](C)c4-c4c(C)ccc5c4oc4ccccc45)c(C([2H])(C)C)c3)cc2)nc(C([2H])([2H])[2H])n1
InChIInChI=1S/C40H40N5O/c1-23(2)33-21-30(28-14-16-29(17-15-28)39-42-26(6)41-27(7)43-39)22-34(24(3)4)37(33)45-20-19-44(8)40(45)36-25(5)13-18-32-31-11-9-10-12-35(31)46-38(32)36/h9-24H,1-8H3/q+1/i6D3,7D3,23D,24D
InChIKeyJUPFNIILIXJIJG-BIMJGYEBSA-N
MW614.84 g/mol
LogP9.56
Rot. Bonds8

About 2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine

2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine (PubChem CID 167387905) has the molecular formula C40H40N5O+ and a molecular weight of 614.84 g/mol. Its IUPAC name is 2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine
PubChem CID167387905
Molecular FormulaC40H40N5O+
Molecular Weight614.84 g/mol
Exact Mass614.37
IUPAC Name2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine
SMILES[2H]C([2H])([2H])c1nc(-c2ccc(-c3cc(C([2H])(C)C)c(-n4cc[n+](C)c4-c4c(C)ccc5c4oc4ccccc45)c(C([2H])(C)C)c3)cc2)nc(C([2H])([2H])[2H])n1
InChIInChI=1S/C40H40N5O/c1-23(2)33-21-30(28-14-16-29(17-15-28)39-42-26(6)41-27(7)43-39)22-34(24(3)4)37(33)45-20-19-44(8)40(45)36-25(5)13-18-32-31-11-9-10-12-35(31)46-38(32)36/h9-24H,1-8H3/q+1/i6D3,7D3,23D,24D
InChIKeyJUPFNIILIXJIJG-BIMJGYEBSA-N
XLogP9.56
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.84
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium
CID 167339003
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
1-[4-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 167339150
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
3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
CID 160836811
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 166512644
2-[7-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-3-methyldibenzofuran-4-yl]-1-[4-deuterio-2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 164760346
2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine
CID 171723786
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
CID 166563977
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
2-[4-(3-methyldibenzofuran-4-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 176757340
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine?
The IUPAC name of 2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine (CID 167387905) is 2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine is [2H]C([2H])([2H])c1nc(-c2ccc(-c3cc(C([2H])(C)C)c(-n4cc[n+](C)c4-c4c(C)ccc5c4oc4ccccc45)c(C([2H])(C)C)c3)cc2)nc(C([2H])([2H])[2H])n1.
What is the InChIKey of 2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine?
The InChIKey is JUPFNIILIXJIJG-BIMJGYEBSA-N. The full InChI is InChI=1S/C40H40N5O/c1-23(2)33-21-30(28-14-16-29(17-15-28)39-42-26(6)41-27(7)43-39)22-34(24(3)4)37(33)45-20-19-44(8)40(45)36-25(5)13-18-32-31-11-9-10-12-35(31)46-38(32)36/h9-24H,1-8H3/q+1/i6D3,7D3,23D,24D.
What are the key properties of 2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine?
2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine has a molecular weight of 614.84 g/mol, XLogP of 9.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine is sourced from PubChem (CID 167387905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).