8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine

C47H42B2N3O+ — CID 157285672

IUPAC8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine
SMILES[2H]C([2H])([2H])c1cc2c(cc1-c1cc(-c3c(C)ccc4c3oc3ncncc34)[n+](C)cc1C([2H])([2H])[2H])B(c1c(C)cccc1C([2H])([2H])[2H])c1ccccc1B2c1c(C)cccc1C([2H])([2H])[2H]
InChIInChI=1S/C47H42B2N3O/c1-27-19-20-34-37-24-50-26-51-47(37)53-46(34)43(27)42-23-36(33(7)25-52(42)8)35-22-41-40(21-32(35)6)48(44-28(2)13-11-14-29(44)3)38-17-9-10-18-39(38)49(41)45-30(4)15-12-16-31(45)5/h9-26H,1-8H3/q+1/i2D3,4D3,6D3,7D3
InChIKeyFSZBEFAERWQDMB-HHRSMUQASA-N
MW698.57 g/mol
LogP6.04
Rot. Bonds8

About 8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine

8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 157285672) has the molecular formula C47H42B2N3O+ and a molecular weight of 698.57 g/mol. Its IUPAC name is 8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID157285672
Molecular FormulaC47H42B2N3O+
Molecular Weight698.57 g/mol
Exact Mass698.43
IUPAC Name8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine
SMILES[2H]C([2H])([2H])c1cc2c(cc1-c1cc(-c3c(C)ccc4c3oc3ncncc34)[n+](C)cc1C([2H])([2H])[2H])B(c1c(C)cccc1C([2H])([2H])[2H])c1ccccc1B2c1c(C)cccc1C([2H])([2H])[2H]
InChIInChI=1S/C47H42B2N3O/c1-27-19-20-34-37-24-50-26-51-47(37)53-46(34)43(27)42-23-36(33(7)25-52(42)8)35-22-41-40(21-32(35)6)48(44-28(2)13-11-14-29(44)3)38-17-9-10-18-39(38)49(41)45-30(4)15-12-16-31(45)5/h9-26H,1-8H3/q+1/i2D3,4D3,6D3,7D3
InChIKeyFSZBEFAERWQDMB-HHRSMUQASA-N
XLogP6.04
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.57
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine
CID 159022523
4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 157080211
[dideuterio-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]methyl]-trimethylsilane
CID 171723743
2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
CID 153276394
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 159101602
[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
7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823590
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
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404
4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171724054
bis(2,7-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine);2,7-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2,5,7-trimethyl-[1]benzofuro[2,3-b]pyridine
CID 158739995
2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157370919

Frequently Asked Questions

What is the IUPAC name of 8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine (CID 157285672) is 8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine is [2H]C([2H])([2H])c1cc2c(cc1-c1cc(-c3c(C)ccc4c3oc3ncncc34)[n+](C)cc1C([2H])([2H])[2H])B(c1c(C)cccc1C([2H])([2H])[2H])c1ccccc1B2c1c(C)cccc1C([2H])([2H])[2H].
What is the InChIKey of 8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is FSZBEFAERWQDMB-HHRSMUQASA-N. The full InChI is InChI=1S/C47H42B2N3O/c1-27-19-20-34-37-24-50-26-51-47(37)53-46(34)43(27)42-23-36(33(7)25-52(42)8)35-22-41-40(21-32(35)6)48(44-28(2)13-11-14-29(44)3)38-17-9-10-18-39(38)49(41)45-30(4)15-12-16-31(45)5/h9-26H,1-8H3/q+1/i2D3,4D3,6D3,7D3.
What are the key properties of 8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine?
8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 698.57 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 157285672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).