3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

C54H44BNO2 — CID 156710666

IUPAC3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2cc(-c3ccccc3)ccc2-n2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c3cc(-c4ccc(-c5ccccc5)cc4)ccc32)OC1(C)C
InChIInChI=1S/C54H44BNO2/c1-53(2)54(3,4)58-55(57-53)49-36-46(39-18-12-7-13-19-39)30-33-52(49)56-50-31-28-44(42-24-20-40(21-25-42)37-14-8-5-9-15-37)34-47(50)48-35-45(29-32-51(48)56)43-26-22-41(23-27-43)38-16-10-6-11-17-38/h5-36H,1-4H3
InChIKeyRBYHDAJHQKBCEK-UHFFFAOYSA-N
MW749.76 g/mol
LogP13.42
Rot. Bonds7

About 3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 156710666) has the molecular formula C54H44BNO2 and a molecular weight of 749.76 g/mol. Its IUPAC name is 3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID156710666
Molecular FormulaC54H44BNO2
Molecular Weight749.76 g/mol
Exact Mass749.35
IUPAC Name3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2cc(-c3ccccc3)ccc2-n2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c3cc(-c4ccc(-c5ccccc5)cc4)ccc32)OC1(C)C
InChIInChI=1S/C54H44BNO2/c1-53(2)54(3,4)58-55(57-53)49-36-46(39-18-12-7-13-19-39)30-33-52(49)56-50-31-28-44(42-24-20-40(21-25-42)37-14-8-5-9-15-37)34-47(50)48-35-45(29-32-51(48)56)43-26-22-41(23-27-43)38-16-10-6-11-17-38/h5-36H,1-4H3
InChIKeyRBYHDAJHQKBCEK-UHFFFAOYSA-N
XLogP13.42
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.76
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(3-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 141377786
4,4,5,5-tetramethyl-2-(8-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole
CID 140917954
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 145257430
2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177094722
9-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 147176198
3-bromo-6-phenyl-9-(3-phenylphenyl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 158301935
1,3-diphenyl-9-(3-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 155600006
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158399670
9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 155600000
9-(4-bromonaphthalen-1-yl)-3,6-diphenylcarbazole
CID 59372184
2-(2-methoxy-4-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102531751

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of 3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 156710666) is 3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for 3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is CC1(C)OB(c2cc(-c3ccccc3)ccc2-n2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c3cc(-c4ccc(-c5ccccc5)cc4)ccc32)OC1(C)C.
What is the InChIKey of 3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is RBYHDAJHQKBCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44BNO2/c1-53(2)54(3,4)58-55(57-53)49-36-46(39-18-12-7-13-19-39)30-33-52(49)56-50-31-28-44(42-24-20-40(21-25-42)37-14-8-5-9-15-37)34-47(50)48-35-45(29-32-51(48)56)43-26-22-41(23-27-43)38-16-10-6-11-17-38/h5-36H,1-4H3.
What are the key properties of 3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 749.76 g/mol, XLogP of 13.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 156710666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).