4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole

C39H32BFN4O2 — CID 162486287

IUPAC4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)ccc2F)OC1(C)C
InChIInChI=1S/C39H32BFN4O2/c1-38(2)39(3,4)47-40(46-38)30-24-26(22-23-31(30)41)36-42-35(25-14-7-5-8-15-25)43-37(44-36)29-19-13-21-33-34(29)28-18-11-12-20-32(28)45(33)27-16-9-6-10-17-27/h5-24H,1-4H3
InChIKeyACRDIXGKMIQFIE-UHFFFAOYSA-N
MW618.52 g/mol
LogP8.41
Rot. Bonds5

About 4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole

4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (PubChem CID 162486287) has the molecular formula C39H32BFN4O2 and a molecular weight of 618.52 g/mol. Its IUPAC name is 4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
PubChem CID162486287
Molecular FormulaC39H32BFN4O2
Molecular Weight618.52 g/mol
Exact Mass618.26
IUPAC Name4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)ccc2F)OC1(C)C
InChIInChI=1S/C39H32BFN4O2/c1-38(2)39(3,4)47-40(46-38)30-24-26(22-23-31(30)41)36-42-35(25-14-7-5-8-15-25)43-37(44-36)29-19-13-21-33-34(29)28-18-11-12-20-32(28)45(33)27-16-9-6-10-17-27/h5-24H,1-4H3
InChIKeyACRDIXGKMIQFIE-UHFFFAOYSA-N
XLogP8.41
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.52
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The IUPAC name of 4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (CID 162486287) is 4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The canonical SMILES for 4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is CC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)ccc2F)OC1(C)C.
What is the InChIKey of 4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The InChIKey is ACRDIXGKMIQFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BFN4O2/c1-38(2)39(3,4)47-40(46-38)30-24-26(22-23-31(30)41)36-42-35(25-14-7-5-8-15-25)43-37(44-36)29-19-13-21-33-34(29)28-18-11-12-20-32(28)45(33)27-16-9-6-10-17-27/h5-24H,1-4H3.
What are the key properties of 4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole has a molecular weight of 618.52 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 162486287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).