3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene

C38H32BNO2S — CID 90089319

IUPAC3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene
SMILESCC1(C)OB(c2cc3c4c5c(cc(-c6cccc7c6sc6ccccc67)cc5n(-c5ccccc5)c4c2)CC3)OC1(C)C
InChIInChI=1S/C38H32BNO2S/c1-37(2)38(3,4)42-39(41-37)26-20-24-18-17-23-19-25(28-14-10-15-30-29-13-8-9-16-33(29)43-36(28)30)21-31-34(23)35(24)32(22-26)40(31)27-11-6-5-7-12-27/h5-16,19-22H,17-18H2,1-4H3
InChIKeyIQTATXMBMHJNKK-UHFFFAOYSA-N
MW577.56 g/mol
LogP9.22
Rot. Bonds3

About 3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene

3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene (PubChem CID 90089319) has the molecular formula C38H32BNO2S and a molecular weight of 577.56 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene
PubChem CID90089319
Molecular FormulaC38H32BNO2S
Molecular Weight577.56 g/mol
Exact Mass577.22
IUPAC Name3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene
SMILESCC1(C)OB(c2cc3c4c5c(cc(-c6cccc7c6sc6ccccc67)cc5n(-c5ccccc5)c4c2)CC3)OC1(C)C
InChIInChI=1S/C38H32BNO2S/c1-37(2)38(3,4)42-39(41-37)26-20-24-18-17-23-19-25(28-14-10-15-30-29-13-8-9-16-33(29)43-36(28)30)21-31-34(23)35(24)32(22-26)40(31)27-11-6-5-7-12-27/h5-16,19-22H,17-18H2,1-4H3
InChIKeyIQTATXMBMHJNKK-UHFFFAOYSA-N
XLogP9.22
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene?
The IUPAC name of 3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene (CID 90089319) is 3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene.
What is the SMILES notation for 3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene?
The canonical SMILES for 3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene is CC1(C)OB(c2cc3c4c5c(cc(-c6cccc7c6sc6ccccc67)cc5n(-c5ccccc5)c4c2)CC3)OC1(C)C.
What is the InChIKey of 3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene?
The InChIKey is IQTATXMBMHJNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32BNO2S/c1-37(2)38(3,4)42-39(41-37)26-20-24-18-17-23-19-25(28-14-10-15-30-29-13-8-9-16-33(29)43-36(28)30)21-31-34(23)35(24)32(22-26)40(31)27-11-6-5-7-12-27/h5-16,19-22H,17-18H2,1-4H3.
What are the key properties of 3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene?
3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene has a molecular weight of 577.56 g/mol, XLogP of 9.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene is sourced from PubChem (CID 90089319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).