3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C40H32BNO2S — CID 90089801

IUPAC3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4cccc5c4sc4ccccc45)ccc2n3-c2ccc3ccccc3c2)OC1(C)C
InChIInChI=1S/C40H32BNO2S/c1-39(2)40(3,4)44-41(43-39)28-18-21-36-34(24-28)33-23-27(30-13-9-14-32-31-12-7-8-15-37(31)45-38(30)32)17-20-35(33)42(36)29-19-16-25-10-5-6-11-26(25)22-29/h5-24H,1-4H3
InChIKeyDIDUGLKJNULJPT-UHFFFAOYSA-N
MW601.58 g/mol
LogP10.27
Rot. Bonds3

About 3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 90089801) has the molecular formula C40H32BNO2S and a molecular weight of 601.58 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID90089801
Molecular FormulaC40H32BNO2S
Molecular Weight601.58 g/mol
Exact Mass601.22
IUPAC Name3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4cccc5c4sc4ccccc45)ccc2n3-c2ccc3ccccc3c2)OC1(C)C
InChIInChI=1S/C40H32BNO2S/c1-39(2)40(3,4)44-41(43-39)28-18-21-36-34(24-28)33-23-27(30-13-9-14-32-31-12-7-8-15-37(31)45-38(30)32)17-20-35(33)42(36)29-19-16-25-10-5-6-11-26(25)22-29/h5-24H,1-4H3
InChIKeyDIDUGLKJNULJPT-UHFFFAOYSA-N
XLogP10.27
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 510.27
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-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 90089801) is 3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c(c2)c2cc(-c4cccc5c4sc4ccccc45)ccc2n3-c2ccc3ccccc3c2)OC1(C)C.
What is the InChIKey of 3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is DIDUGLKJNULJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32BNO2S/c1-39(2)40(3,4)44-41(43-39)28-18-21-36-34(24-28)33-23-27(30-13-9-14-32-31-12-7-8-15-37(31)45-38(30)32)17-20-35(33)42(36)29-19-16-25-10-5-6-11-26(25)22-29/h5-24H,1-4H3.
What are the key properties of 3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
3-dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 601.58 g/mol, XLogP of 10.27, 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-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 90089801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).