1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium

C39H32NO+ — CID 164760404

IUPAC1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccccc4)cc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C39H32NO/c1-25-15-20-33-35-23-32(29-13-9-6-10-14-29)22-34(31-18-16-30(17-19-31)28-11-7-5-8-12-28)38(35)41-39(33)37(25)36-21-26(2)27(3)24-40(36)4/h5-24H,1-4H3/q+1/i2D3,3D3
InChIKeyBOPVNZXNEJCUFV-XERRXZQWSA-N
MW536.73 g/mol
LogP10.00
Rot. Bonds6

About 1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium

1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium (PubChem CID 164760404) has the molecular formula C39H32NO+ and a molecular weight of 536.73 g/mol. Its IUPAC name is 1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
PubChem CID164760404
Molecular FormulaC39H32NO+
Molecular Weight536.73 g/mol
Exact Mass536.29
IUPAC Name1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccccc4)cc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C39H32NO/c1-25-15-20-33-35-23-32(29-13-9-6-10-14-29)22-34(31-18-16-30(17-19-31)28-11-7-5-8-12-28)38(35)41-39(33)37(25)36-21-26(2)27(3)24-40(36)4/h5-24H,1-4H3/q+1/i2D3,3D3
InChIKeyBOPVNZXNEJCUFV-XERRXZQWSA-N
XLogP10.00
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 171723861
7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile
CID 172542842
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 171723826
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171723887
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane
CID 172542803
trimethyl-[4-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]phenyl]silane
CID 171723727
[4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane
CID 172542690
4-methyl-2,6,8-triphenyldibenzofuran
CID 71273276
2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 177273062

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium (CID 164760404) is 1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccccc4)cc23)[n+](C)cc1C([2H])([2H])[2H].
What is the InChIKey of 1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The InChIKey is BOPVNZXNEJCUFV-XERRXZQWSA-N. The full InChI is InChI=1S/C39H32NO/c1-25-15-20-33-35-23-32(29-13-9-6-10-14-29)22-34(31-18-16-30(17-19-31)28-11-7-5-8-12-28)38(35)41-39(33)37(25)36-21-26(2)27(3)24-40(36)4/h5-24H,1-4H3/q+1/i2D3,3D3.
What are the key properties of 1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium has a molecular weight of 536.73 g/mol, XLogP of 10.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 164760404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).