[4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid

C28H22BN3O2 — CID 156771953

IUPAC[4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(B(O)O)nc(-c4ccc5ccccc5c4)n3)cc21
InChIInChI=1S/C28H22BN3O2/c1-28(2)23-10-6-5-9-21(23)22-14-13-20(16-24(22)28)26-30-25(31-27(32-26)29(33)34)19-12-11-17-7-3-4-8-18(17)15-19/h3-16,33-34H,1-2H3
InChIKeyDKTNVIKBPYTKTM-UHFFFAOYSA-N
MW443.32 g/mol
LogP4.34
Rot. Bonds3

About [4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid

[4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid (PubChem CID 156771953) has the molecular formula C28H22BN3O2 and a molecular weight of 443.32 g/mol. Its IUPAC name is [4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid.

Molecular Properties

Compound Name[4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid
PubChem CID156771953
Molecular FormulaC28H22BN3O2
Molecular Weight443.32 g/mol
Exact Mass443.18
IUPAC Name[4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(B(O)O)nc(-c4ccc5ccccc5c4)n3)cc21
InChIInChI=1S/C28H22BN3O2/c1-28(2)23-10-6-5-9-21(23)22-14-13-20(16-24(22)28)26-30-25(31-27(32-26)29(33)34)19-12-11-17-7-3-4-8-18(17)15-19/h3-16,33-34H,1-2H3
InChIKeyDKTNVIKBPYTKTM-UHFFFAOYSA-N
XLogP4.34
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 118427115
2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-2-yl-6-(7-naphthalen-2-ylnaphthalen-2-yl)-1,3,5-triazine
CID 176588450
2-(9,9-dimethylfluoren-2-yl)-7-[7-[7-[7-[9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 123392580
2-(9,9-dimethylfluoren-2-yl)-7-[9,9-dimethyl-7-[4-(4-naphthalen-2-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluorene
CID 123709509
2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-4-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 170927879
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445
2-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]-9,9-dimethylfluorene
CID 58351434
2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 171592076
2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-2-yl-6-naphtho[2,3-b][1]benzofuran-3-yl-1,3,5-triazine
CID 163592241
2-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-ylpyridine
CID 175358146
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 58273805
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587

Frequently Asked Questions

What is the IUPAC name of [4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid?
The IUPAC name of [4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid (CID 156771953) is [4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid.
What is the SMILES notation for [4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid?
The canonical SMILES for [4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid is CC1(C)c2ccccc2-c2ccc(-c3nc(B(O)O)nc(-c4ccc5ccccc5c4)n3)cc21.
What is the InChIKey of [4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid?
The InChIKey is DKTNVIKBPYTKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BN3O2/c1-28(2)23-10-6-5-9-21(23)22-14-13-20(16-24(22)28)26-30-25(31-27(32-26)29(33)34)19-12-11-17-7-3-4-8-18(17)15-19/h3-16,33-34H,1-2H3.
What are the key properties of [4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid?
[4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid has a molecular weight of 443.32 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]boronic acid is sourced from PubChem (CID 156771953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).