9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole

C36H30BNO2S — CID 90089708

IUPAC9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole
SMILESCC1(C)OB(c2ccc3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c3c2)OC1(C)C
InChIInChI=1S/C36H30BNO2S/c1-35(2)36(3,4)40-37(39-35)25-16-19-34-30(22-25)29-21-24(15-18-33(29)41-34)23-14-17-32-28(20-23)27-12-8-9-13-31(27)38(32)26-10-6-5-7-11-26/h5-22H,1-4H3
InChIKeyFIKIQBWKQJZNDB-UHFFFAOYSA-N
MW551.52 g/mol
LogP9.12
Rot. Bonds3

About 9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole

9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole (PubChem CID 90089708) has the molecular formula C36H30BNO2S and a molecular weight of 551.52 g/mol. Its IUPAC name is 9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole.

Molecular Properties

Compound Name9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole
PubChem CID90089708
Molecular FormulaC36H30BNO2S
Molecular Weight551.52 g/mol
Exact Mass551.21
IUPAC Name9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole
SMILESCC1(C)OB(c2ccc3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c3c2)OC1(C)C
InChIInChI=1S/C36H30BNO2S/c1-35(2)36(3,4)40-37(39-35)25-16-19-34-30(22-25)29-21-24(15-18-33(29)41-34)23-14-17-32-28(20-23)27-12-8-9-13-31(27)38(32)26-10-6-5-7-11-26/h5-22H,1-4H3
InChIKeyFIKIQBWKQJZNDB-UHFFFAOYSA-N
XLogP9.12
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 59348313
CID 59348313
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CID 71143518
CID 71143518
CID 135743559
CID 135743559
CID 68016359
CID 68016359
CID 68230341
CID 68230341
CID 68230343
CID 68230343
CID 68230365
CID 68230365
CID 68230375
CID 68230375
CID 68267061
CID 68267061
CID 71004821
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CID 71004829
CID 71004829

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole?
The IUPAC name of 9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole (CID 90089708) is 9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole.
What is the SMILES notation for 9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole?
The canonical SMILES for 9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole is CC1(C)OB(c2ccc3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c3c2)OC1(C)C.
What is the InChIKey of 9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole?
The InChIKey is FIKIQBWKQJZNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BNO2S/c1-35(2)36(3,4)40-37(39-35)25-16-19-34-30(22-25)29-21-24(15-18-33(29)41-34)23-14-17-32-28(20-23)27-12-8-9-13-31(27)38(32)26-10-6-5-7-11-26/h5-22H,1-4H3.
What are the key properties of 9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole?
9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole has a molecular weight of 551.52 g/mol, XLogP of 9.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 90089708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).