1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole

C51H41B2N3O — CID 153276396

IUPAC1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole
SMILESCc1ccc(-c2cc(Oc3cccc4c3[nH]c3c(-c5ccccn5)cccc34)c3c(c2)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cccc2C)nc1
InChIInChI=1S/C51H41B2N3O/c1-31-25-26-43(55-30-31)36-28-42-49(46(29-36)57-45-24-13-19-38-37-18-12-20-39(50(37)56-51(38)45)44-23-8-9-27-54-44)53(48-34(4)16-11-17-35(48)5)41-22-7-6-21-40(41)52(42)47-32(2)14-10-15-33(47)3/h6-30,56H,1-5H3
InChIKeyOQNMGVASCOQYTQ-UHFFFAOYSA-N
MW733.53 g/mol
LogP8.13
Rot. Bonds6

About 1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole

1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole (PubChem CID 153276396) has the molecular formula C51H41B2N3O and a molecular weight of 733.53 g/mol. Its IUPAC name is 1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole.

Molecular Properties

Compound Name1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole
PubChem CID153276396
Molecular FormulaC51H41B2N3O
Molecular Weight733.53 g/mol
Exact Mass733.34
IUPAC Name1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole
SMILESCc1ccc(-c2cc(Oc3cccc4c3[nH]c3c(-c5ccccn5)cccc34)c3c(c2)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cccc2C)nc1
InChIInChI=1S/C51H41B2N3O/c1-31-25-26-43(55-30-31)36-28-42-49(46(29-36)57-45-24-13-19-38-37-18-12-20-39(50(37)56-51(38)45)44-23-8-9-27-54-44)53(48-34(4)16-11-17-35(48)5)41-22-7-6-21-40(41)52(42)47-32(2)14-10-15-33(47)3/h6-30,56H,1-5H3
InChIKeyOQNMGVASCOQYTQ-UHFFFAOYSA-N
XLogP8.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.53
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[5,10-bis(2,6-dimethylphenyl)-3-(3-phenyl-2H-benzimidazol-2-id-1-yl)-2H-boranthren-2-id-1-yl]oxy]-8-pyridin-2-ylcarbazol-9-ide;platinum
CID 153276226
2-[3-[[5,10-bis(2,6-dimethylphenyl)-4-pyridin-2-yl-3H-boranthren-3-id-2-yl]oxy]-5,10-bis(2,6-dimethylphenyl)-2H-boranthren-2-id-1-yl]-6-methylpyridine;platinum(2+)
CID 153276289
2-(5-methyl-2-pyridinyl)-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-4-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine
CID 159274930
1-pyridin-2-yl-8-(6-pyridin-2-yl-2-pyridinyl)-9H-carbazole
CID 164788747
2-(2-methylphenyl)pyridine
CID 144596153
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine
CID 153458455
1-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole
CID 140902230
5-methyl-2-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyridine
CID 11209672
1-(6-dibenzofuran-4-yl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902322
17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
CID 164838226
5-methyl-2-naphthalen-1-ylpyridine
CID 59742245
1-pyridin-2-yl-3,6-dipyridin-3-yl-8-(3-pyridin-2-ylphenyl)-9H-carbazole
CID 140902369

Frequently Asked Questions

What is the IUPAC name of 1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole?
The IUPAC name of 1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole (CID 153276396) is 1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole.
What is the SMILES notation for 1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole?
The canonical SMILES for 1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole is Cc1ccc(-c2cc(Oc3cccc4c3[nH]c3c(-c5ccccn5)cccc34)c3c(c2)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cccc2C)nc1.
What is the InChIKey of 1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole?
The InChIKey is OQNMGVASCOQYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41B2N3O/c1-31-25-26-43(55-30-31)36-28-42-49(46(29-36)57-45-24-13-19-38-37-18-12-20-39(50(37)56-51(38)45)44-23-8-9-27-54-44)53(48-34(4)16-11-17-35(48)5)41-22-7-6-21-40(41)52(42)47-32(2)14-10-15-33(47)3/h6-30,56H,1-5H3.
What are the key properties of 1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole?
1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole has a molecular weight of 733.53 g/mol, XLogP of 8.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,10-bis(2,6-dimethylphenyl)-3-(5-methyl-2-pyridinyl)boranthren-1-yl]oxy-8-pyridin-2-yl-9H-carbazole is sourced from PubChem (CID 153276396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).