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

C33H28BFN4O2 — CID 174100672

IUPAC9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
SMILESCC1(C)OB(c2ccc(F)c(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccccc54)n3)c2)OC1(C)C
InChIInChI=1S/C33H28BFN4O2/c1-32(2)33(3,4)41-34(40-32)22-18-19-26(35)25(20-22)30-36-29(21-12-6-5-7-13-21)37-31(38-30)39-27-16-10-8-14-23(27)24-15-9-11-17-28(24)39/h5-20H,1-4H3
InChIKeyGJQCWMKIOZAEFQ-UHFFFAOYSA-N
MW542.42 g/mol
LogP6.74
Rot. Bonds4

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

9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole (PubChem CID 174100672) has the molecular formula C33H28BFN4O2 and a molecular weight of 542.42 g/mol. Its IUPAC name is 9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

Compound Name9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
PubChem CID174100672
Molecular FormulaC33H28BFN4O2
Molecular Weight542.42 g/mol
Exact Mass542.23
IUPAC Name9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
SMILESCC1(C)OB(c2ccc(F)c(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccccc54)n3)c2)OC1(C)C
InChIInChI=1S/C33H28BFN4O2/c1-32(2)33(3,4)41-34(40-32)22-18-19-26(35)25(20-22)30-36-29(21-12-6-5-7-13-21)37-31(38-30)39-27-16-10-8-14-23(27)24-15-9-11-17-28(24)39/h5-20H,1-4H3
InChIKeyGJQCWMKIOZAEFQ-UHFFFAOYSA-N
XLogP6.74
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.42
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?
The IUPAC name of 9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole (CID 174100672) is 9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole.
What is the SMILES notation for 9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?
The canonical SMILES for 9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole is CC1(C)OB(c2ccc(F)c(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccccc54)n3)c2)OC1(C)C.
What is the InChIKey of 9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?
The InChIKey is GJQCWMKIOZAEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BFN4O2/c1-32(2)33(3,4)41-34(40-32)22-18-19-26(35)25(20-22)30-36-29(21-12-6-5-7-13-21)37-31(38-30)39-27-16-10-8-14-23(27)24-15-9-11-17-28(24)39/h5-20H,1-4H3.
What are the key properties of 9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?
9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole has a molecular weight of 542.42 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 174100672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).