4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene

C43H39BN4O — CID 155616618

IUPAC4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
SMILESCc1cccc(C)c1B1c2ccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc2N2CN(C)c3cccc1c32
InChIInChI=1S/C43H39BN4O/c1-27-11-9-12-28(2)41(27)44-34-20-18-31(25-39(34)47-26-46(6)37-16-10-14-35(44)42(37)47)49-30-17-19-33-32-13-7-8-15-36(32)48(38(33)24-30)40-23-29(21-22-45-40)43(3,4)5/h7-25H,26H2,1-6H3
InChIKeyJZUMLXVQMGFHRE-UHFFFAOYSA-N
MW638.62 g/mol
LogP8.26
Rot. Bonds4

About 4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene

4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene (PubChem CID 155616618) has the molecular formula C43H39BN4O and a molecular weight of 638.62 g/mol. Its IUPAC name is 4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene.

Molecular Properties

Compound Name4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
PubChem CID155616618
Molecular FormulaC43H39BN4O
Molecular Weight638.62 g/mol
Exact Mass638.32
IUPAC Name4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
SMILESCc1cccc(C)c1B1c2ccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc2N2CN(C)c3cccc1c32
InChIInChI=1S/C43H39BN4O/c1-27-11-9-12-28(2)41(27)44-34-20-18-31(25-39(34)47-26-46(6)37-16-10-14-35(44)42(37)47)49-30-17-19-33-32-13-7-8-15-36(32)48(38(33)24-30)40-23-29(21-22-45-40)43(3,4)5/h7-25H,26H2,1-6H3
InChIKeyJZUMLXVQMGFHRE-UHFFFAOYSA-N
XLogP8.26
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene with MolForge

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-1-yl]-2-pyridinyl]oxy]carbazole
CID 168848644
9-(4-tert-butyl-2-pyridinyl)-2-[3-carbazol-9-yl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 155622877
2-[3-(6-tert-butyl-3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606525
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-dimethyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 153490598
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
5-(4-tert-butyl-2-pyridinyl)-11-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]indolo[3,2-b]carbazole
CID 176782965
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 169024845
3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-16-thia-3,5,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene
CID 155794647
2-[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 177285782
2-[3-[1-(4-tert-butyl-2,6-dimethylphenyl)-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782231
1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole
CID 155794755
9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole
CID 176782135

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene?
The IUPAC name of 4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene (CID 155616618) is 4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene.
What is the SMILES notation for 4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene?
The canonical SMILES for 4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene is Cc1cccc(C)c1B1c2ccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc2N2CN(C)c3cccc1c32.
What is the InChIKey of 4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene?
The InChIKey is JZUMLXVQMGFHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39BN4O/c1-27-11-9-12-28(2)41(27)44-34-20-18-31(25-39(34)47-26-46(6)37-16-10-14-35(44)42(37)47)49-30-17-19-33-32-13-7-8-15-36(32)48(38(33)24-30)40-23-29(21-22-45-40)43(3,4)5/h7-25H,26H2,1-6H3.
What are the key properties of 4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene?
4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene has a molecular weight of 638.62 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene is sourced from PubChem (CID 155616618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).