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

C51H39BFN5O2 — CID 164758354

IUPAC12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
SMILESCC1(C)OB(c2c(F)cccc2-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c43)n2)OC1(C)C
InChIInChI=1S/C51H39BFN5O2/c1-50(2)51(3,4)60-52(59-50)44-40(22-15-23-41(44)53)48-54-47(34-18-9-6-10-19-34)55-49(56-48)58-43-25-14-12-21-37(43)39-31-30-38-36-20-11-13-24-42(36)57(45(38)46(39)58)35-28-26-33(27-29-35)32-16-7-5-8-17-32/h5-31H,1-4H3
InChIKeyGKVUZPOFNXBVGU-UHFFFAOYSA-N
MW783.72 g/mol
LogP11.51
Rot. Bonds6

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

12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole (PubChem CID 164758354) has the molecular formula C51H39BFN5O2 and a molecular weight of 783.72 g/mol. Its IUPAC name is 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(4-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-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
PubChem CID164758354
Molecular FormulaC51H39BFN5O2
Molecular Weight783.72 g/mol
Exact Mass783.32
IUPAC Name12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
SMILESCC1(C)OB(c2c(F)cccc2-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c43)n2)OC1(C)C
InChIInChI=1S/C51H39BFN5O2/c1-50(2)51(3,4)60-52(59-50)44-40(22-15-23-41(44)53)48-54-47(34-18-9-6-10-19-34)55-49(56-48)58-43-25-14-12-21-37(43)39-31-30-38-36-20-11-13-24-42(36)57(45(38)46(39)58)35-28-26-33(27-29-35)32-16-7-5-8-17-32/h5-31H,1-4H3
InChIKeyGKVUZPOFNXBVGU-UHFFFAOYSA-N
XLogP11.51
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.72
LogP ≤ 511.51
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-phenyl-1,3,5-triazin-2-yl]-11-(4-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-phenyl-1,3,5-triazin-2-yl]-11-(4-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-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole (CID 164758354) is 12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(4-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-phenyl-1,3,5-triazin-2-yl]-11-(4-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-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole is CC1(C)OB(c2c(F)cccc2-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)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-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole?
The InChIKey is GKVUZPOFNXBVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39BFN5O2/c1-50(2)51(3,4)60-52(59-50)44-40(22-15-23-41(44)53)48-54-47(34-18-9-6-10-19-34)55-49(56-48)58-43-25-14-12-21-37(43)39-31-30-38-36-20-11-13-24-42(36)57(45(38)46(39)58)35-28-26-33(27-29-35)32-16-7-5-8-17-32/h5-31H,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-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole?
12-[4-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole has a molecular weight of 783.72 g/mol, XLogP of 11.51, 6 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-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole is sourced from PubChem (CID 164758354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).