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

C48H46B2N2O4 — CID 140961246

IUPAC9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2ccc(-n3c4ccccc4c4ccccc43)cc2-c2cc(-n3c4ccccc4c4ccccc43)ccc2B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C48H46B2N2O4/c1-45(2)46(3,4)54-49(53-45)39-27-25-31(51-41-21-13-9-17-33(41)34-18-10-14-22-42(34)51)29-37(39)38-30-32(26-28-40(38)50-55-47(5,6)48(7,8)56-50)52-43-23-15-11-19-35(43)36-20-12-16-24-44(36)52/h9-30H,1-8H3
InChIKeyJIRTWYCHHLXPLX-UHFFFAOYSA-N
MW736.53 g/mol
LogP10.15
Rot. Bonds5

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

9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 140961246) has the molecular formula C48H46B2N2O4 and a molecular weight of 736.53 g/mol. Its IUPAC name is 9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID140961246
Molecular FormulaC48H46B2N2O4
Molecular Weight736.53 g/mol
Exact Mass736.36
IUPAC Name9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2ccc(-n3c4ccccc4c4ccccc43)cc2-c2cc(-n3c4ccccc4c4ccccc43)ccc2B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C48H46B2N2O4/c1-45(2)46(3,4)54-49(53-45)39-27-25-31(51-41-21-13-9-17-33(41)34-18-10-14-22-42(34)51)29-37(39)38-30-32(26-28-40(38)50-55-47(5,6)48(7,8)56-50)52-43-23-15-11-19-35(43)36-20-12-16-24-44(36)52/h9-30H,1-8H3
InChIKeyJIRTWYCHHLXPLX-UHFFFAOYSA-N
XLogP10.15
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.53
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of 9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 140961246) is 9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for 9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for 9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is CC1(C)OB(c2ccc(-n3c4ccccc4c4ccccc43)cc2-c2cc(-n3c4ccccc4c4ccccc43)ccc2B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is JIRTWYCHHLXPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46B2N2O4/c1-45(2)46(3,4)54-49(53-45)39-27-25-31(51-41-21-13-9-17-33(41)34-18-10-14-22-42(34)51)29-37(39)38-30-32(26-28-40(38)50-55-47(5,6)48(7,8)56-50)52-43-23-15-11-19-35(43)36-20-12-16-24-44(36)52/h9-30H,1-8H3.
What are the key properties of 9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 736.53 g/mol, XLogP of 10.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[5-carbazol-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 140961246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).