9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C48H40BNO2 — CID 155600000

IUPAC9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4ccccc4)cc(-c4ccccc4)c2n3-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C48H40BNO2/c1-47(2)48(3,4)52-49(51-47)40-25-26-45-43(32-40)44-31-39(35-21-13-7-14-22-35)30-42(36-23-15-8-16-24-36)46(44)50(45)41-28-37(33-17-9-5-10-18-33)27-38(29-41)34-19-11-6-12-20-34/h5-32H,1-4H3
InChIKeyNSCFWQMYGRAFKE-UHFFFAOYSA-N
MW673.67 g/mol
LogP11.75
Rot. Bonds6

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

9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 155600000) has the molecular formula C48H40BNO2 and a molecular weight of 673.67 g/mol. Its IUPAC name is 9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID155600000
Molecular FormulaC48H40BNO2
Molecular Weight673.67 g/mol
Exact Mass673.32
IUPAC Name9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4ccccc4)cc(-c4ccccc4)c2n3-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C48H40BNO2/c1-47(2)48(3,4)52-49(51-47)40-25-26-45-43(32-40)44-31-39(35-21-13-7-14-22-35)30-42(36-23-15-8-16-24-36)46(44)50(45)41-28-37(33-17-9-5-10-18-33)27-38(29-41)34-19-11-6-12-20-34/h5-32H,1-4H3
InChIKeyNSCFWQMYGRAFKE-UHFFFAOYSA-N
XLogP11.75
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.67
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 155600000) is 9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c(c2)c2cc(-c4ccccc4)cc(-c4ccccc4)c2n3-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is NSCFWQMYGRAFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40BNO2/c1-47(2)48(3,4)52-49(51-47)40-25-26-45-43(32-40)44-31-39(35-21-13-7-14-22-35)30-42(36-23-15-8-16-24-36)46(44)50(45)41-28-37(33-17-9-5-10-18-33)27-38(29-41)34-19-11-6-12-20-34/h5-32H,1-4H3.
What are the key properties of 9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 673.67 g/mol, XLogP of 11.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 155600000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).