12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole

C57H43BFN5O2 — CID 174004939

IUPAC12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole
SMILESCC1(C)OB(c2c(F)cccc2-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c5c43)n2)OC1(C)C
InChIInChI=1S/C57H43BFN5O2/c1-56(2)57(3,4)66-58(65-56)50-46(25-16-26-47(50)59)54-60-53(39-31-29-38(30-32-39)36-17-7-5-8-18-36)61-55(62-54)64-49-28-14-12-24-43(49)45-34-33-44-42-23-11-13-27-48(42)63(51(44)52(45)64)41-22-15-21-40(35-41)37-19-9-6-10-20-37/h5-35H,1-4H3
InChIKeyLDVAACVWUXIOHA-UHFFFAOYSA-N
MW859.81 g/mol
LogP13.17
Rot. Bonds7

About 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole

12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole (PubChem CID 174004939) has the molecular formula C57H43BFN5O2 and a molecular weight of 859.81 g/mol. Its IUPAC name is 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole
PubChem CID174004939
Molecular FormulaC57H43BFN5O2
Molecular Weight859.81 g/mol
Exact Mass859.35
IUPAC Name12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole
SMILESCC1(C)OB(c2c(F)cccc2-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c5c43)n2)OC1(C)C
InChIInChI=1S/C57H43BFN5O2/c1-56(2)57(3,4)66-58(65-56)50-46(25-16-26-47(50)59)54-60-53(39-31-29-38(30-32-39)36-17-7-5-8-18-36)61-55(62-54)64-49-28-14-12-24-43(49)45-34-33-44-42-23-11-13-27-48(42)63(51(44)52(45)64)41-22-15-21-40(35-41)37-19-9-6-10-20-37/h5-35H,1-4H3
InChIKeyLDVAACVWUXIOHA-UHFFFAOYSA-N
XLogP13.17
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.81
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole?
The IUPAC name of 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole (CID 174004939) is 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole is CC1(C)OB(c2c(F)cccc2-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c5c43)n2)OC1(C)C.
What is the InChIKey of 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole?
The InChIKey is LDVAACVWUXIOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43BFN5O2/c1-56(2)57(3,4)66-58(65-56)50-46(25-16-26-47(50)59)54-60-53(39-31-29-38(30-32-39)36-17-7-5-8-18-36)61-55(62-54)64-49-28-14-12-24-43(49)45-34-33-44-42-23-11-13-27-48(42)63(51(44)52(45)64)41-22-15-21-40(35-41)37-19-9-6-10-20-37/h5-35H,1-4H3.
What are the key properties of 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole?
12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole has a molecular weight of 859.81 g/mol, XLogP of 13.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole is sourced from PubChem (CID 174004939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).