9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C40H46B2N2O4 — CID 58323989

IUPAC9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(-c3ccc4c(c3)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3n4CC)ccc21
InChIInChI=1S/C40H46B2N2O4/c1-11-43-33-17-13-25(21-29(33)31-23-27(15-19-35(31)43)41-45-37(3,4)38(5,6)46-41)26-14-18-34-30(22-26)32-24-28(16-20-36(32)44(34)12-2)42-47-39(7,8)40(9,10)48-42/h13-24H,11-12H2,1-10H3
InChIKeyJHFALVDXCKAULX-UHFFFAOYSA-N
MW640.44 g/mol
LogP8.21
Rot. Bonds5

About 9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 58323989) has the molecular formula C40H46B2N2O4 and a molecular weight of 640.44 g/mol. Its IUPAC name is 9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID58323989
Molecular FormulaC40H46B2N2O4
Molecular Weight640.44 g/mol
Exact Mass640.36
IUPAC Name9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(-c3ccc4c(c3)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3n4CC)ccc21
InChIInChI=1S/C40H46B2N2O4/c1-11-43-33-17-13-25(21-29(33)31-23-27(15-19-35(31)43)41-45-37(3,4)38(5,6)46-41)26-14-18-34-30(22-26)32-24-28(16-20-36(32)44(34)12-2)42-47-39(7,8)40(9,10)48-42/h13-24H,11-12H2,1-10H3
InChIKeyJHFALVDXCKAULX-UHFFFAOYSA-N
XLogP8.21
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.44
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 58323989) is 9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(-c3ccc4c(c3)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3n4CC)ccc21.
What is the InChIKey of 9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is JHFALVDXCKAULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46B2N2O4/c1-11-43-33-17-13-25(21-29(33)31-23-27(15-19-35(31)43)41-45-37(3,4)38(5,6)46-41)26-14-18-34-30(22-26)32-24-28(16-20-36(32)44(34)12-2)42-47-39(7,8)40(9,10)48-42/h13-24H,11-12H2,1-10H3.
What are the key properties of 9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 640.44 g/mol, XLogP of 8.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 58323989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).