2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C55H63B3BrFN2O6 — CID 161179268

IUPAC2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c3ccccc3n(-c3ccccc3)c2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)OC1(C)C.[2H]CF
InChIInChI=1S/C24H24BNO2.C18H12BrN.C12H24B2O4.CH3F/c1-23(2)24(3,4)28-25(27-23)17-14-15-20-19-12-8-9-13-21(19)26(22(20)16-17)18-10-6-5-7-11-18;19-13-10-11-16-15-8-4-5-9-17(15)20(18(16)12-13)14-6-2-1-3-7-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2/h5-16H,1-4H3;1-12H;1-8H3;1H3/i;;;1D
InChIKeyUSFMWVKXBZDQTA-PBJKEDEQSA-N
MW980.46 g/mol
LogP13.46
Rot. Bonds4

About 2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161179268) has the molecular formula C55H63B3BrFN2O6 and a molecular weight of 980.46 g/mol. Its IUPAC name is 2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID161179268
Molecular FormulaC55H63B3BrFN2O6
Molecular Weight980.46 g/mol
Exact Mass979.42
IUPAC Name2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c3ccccc3n(-c3ccccc3)c2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)OC1(C)C.[2H]CF
InChIInChI=1S/C24H24BNO2.C18H12BrN.C12H24B2O4.CH3F/c1-23(2)24(3,4)28-25(27-23)17-14-15-20-19-12-8-9-13-21(19)26(22(20)16-17)18-10-6-5-7-11-18;19-13-10-11-16-15-8-4-5-9-17(15)20(18(16)12-13)14-6-2-1-3-7-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2/h5-16H,1-4H3;1-12H;1-8H3;1H3/i;;;1D
InChIKeyUSFMWVKXBZDQTA-PBJKEDEQSA-N
XLogP13.46
TPSA65.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.46
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159085296
3-N,6-N,9-tris(4-fluorophenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
CID 164737680
3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
CID 164737736
3-N,6-N-bis(4-fluorophenyl)-9-(3-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
CID 164737741
9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
CID 164737745
9-[(E)-2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-9H-carbazole
CID 139082734
CID 168340017
CID 168340017
CID 168340020
CID 168340020
9-[4-[4-[3,6-Bis(1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(1,3,2-dioxaborolan-2-yl)carbazole
CID 57702478
N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 58113370
N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 58113384
N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline
CID 66585388

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161179268) is 2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2c3ccccc3n(-c3ccccc3)c2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)OC1(C)C.[2H]CF.
What is the InChIKey of 2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is USFMWVKXBZDQTA-PBJKEDEQSA-N. The full InChI is InChI=1S/C24H24BNO2.C18H12BrN.C12H24B2O4.CH3F/c1-23(2)24(3,4)28-25(27-23)17-14-15-20-19-12-8-9-13-21(19)26(22(20)16-17)18-10-6-5-7-11-18;19-13-10-11-16-15-8-4-5-9-17(15)20(18(16)12-13)14-6-2-1-3-7-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2/h5-16H,1-4H3;1-12H;1-8H3;1H3/i;;;1D.
What are the key properties of 2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 980.46 g/mol, XLogP of 13.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161179268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).