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

C49H45B2N2O+ — CID 159022523

IUPAC8-[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
SMILES[2H]C([2H])([2H])c1cc2c(cc1-c1cc(-c3c(C)ccc4c3oc3cnc(C)cc34)[n+](C)cc1C([2H])([2H])[2H])B(c1c(C)cccc1C([2H])([2H])[2H])c1ccccc1B2c1c(C)cccc1C([2H])([2H])[2H]
InChIInChI=1S/C49H45B2N2O/c1-28-20-21-36-39-23-35(8)52-26-45(39)54-49(36)46(28)44-25-38(34(7)27-53(44)9)37-24-43-42(22-33(37)6)50(47-29(2)14-12-15-30(47)3)40-18-10-11-19-41(40)51(43)48-31(4)16-13-17-32(48)5/h10-27H,1-9H3/q+1/i2D3,4D3,6D3,7D3
InChIKeyJHNZXLPMQBIGQO-HHRSMUQASA-N
MW711.61 g/mol
LogP6.95
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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine

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 (PubChem CID 159022523) has the molecular formula C49H45B2N2O+ and a molecular weight of 711.61 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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine.

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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine
PubChem CID159022523
Molecular FormulaC49H45B2N2O+
Molecular Weight711.61 g/mol
Exact Mass711.45
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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine
SMILES[2H]C([2H])([2H])c1cc2c(cc1-c1cc(-c3c(C)ccc4c3oc3cnc(C)cc34)[n+](C)cc1C([2H])([2H])[2H])B(c1c(C)cccc1C([2H])([2H])[2H])c1ccccc1B2c1c(C)cccc1C([2H])([2H])[2H]
InChIInChI=1S/C49H45B2N2O/c1-28-20-21-36-39-23-35(8)52-26-45(39)54-49(36)46(28)44-25-38(34(7)27-53(44)9)37-24-43-42(22-33(37)6)50(47-29(2)14-12-15-30(47)3)40-18-10-11-19-41(40)51(43)48-31(4)16-13-17-32(48)5/h10-27H,1-9H3/q+1/i2D3,4D3,6D3,7D3
InChIKeyJHNZXLPMQBIGQO-HHRSMUQASA-N
XLogP6.95
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.61
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine 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]-7-methyl-[1]benzofuro[2,3-d]pyrimidine
CID 157285672
[dideuterio-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]methyl]-trimethylsilane
CID 171723743
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
9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
CID 158696898
2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
CID 153276394
[4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane
CID 171724062
4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171723679
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
4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 157080211
16-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-9,14-dioxa-4-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 159507953
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

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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine?
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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine (CID 159022523) 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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine.
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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine?
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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine is [2H]C([2H])([2H])c1cc2c(cc1-c1cc(-c3c(C)ccc4c3oc3cnc(C)cc34)[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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine?
The InChIKey is JHNZXLPMQBIGQO-HHRSMUQASA-N. The full InChI is InChI=1S/C49H45B2N2O/c1-28-20-21-36-39-23-35(8)52-26-45(39)54-49(36)46(28)44-25-38(34(7)27-53(44)9)37-24-43-42(22-33(37)6)50(47-29(2)14-12-15-30(47)3)40-18-10-11-19-41(40)51(43)48-31(4)16-13-17-32(48)5/h10-27H,1-9H3/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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine?
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 has a molecular weight of 711.61 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 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]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 159022523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).