6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C36H31BN4O2 — CID 142621917

IUPAC6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2ccnc3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc23)OC1(C)C
InChIInChI=1S/C36H31BN4O2/c1-35(2)36(3,4)43-37(42-35)30-21-22-38-31-20-19-28(23-29(30)31)24-15-17-27(18-16-24)34-40-32(25-11-7-5-8-12-25)39-33(41-34)26-13-9-6-10-14-26/h5-23H,1-4H3
InChIKeyHYZUBSDBKFYQRE-UHFFFAOYSA-N
MW562.48 g/mol
LogP7.39
Rot. Bonds5

About 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 142621917) has the molecular formula C36H31BN4O2 and a molecular weight of 562.48 g/mol. Its IUPAC name is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID142621917
Molecular FormulaC36H31BN4O2
Molecular Weight562.48 g/mol
Exact Mass562.25
IUPAC Name6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2ccnc3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc23)OC1(C)C
InChIInChI=1S/C36H31BN4O2/c1-35(2)36(3,4)43-37(42-35)30-21-22-38-31-20-19-28(23-29(30)31)24-15-17-27(18-16-24)34-40-32(25-11-7-5-8-12-25)39-33(41-34)26-13-9-6-10-14-26/h5-23H,1-4H3
InChIKeyHYZUBSDBKFYQRE-UHFFFAOYSA-N
XLogP7.39
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.48
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-Ethyl-2-(3-methylbutyl)-6-pyridin-4-ylquinazoline
CID 121255765
4-Phenyl-6-quinolin-3-ylquinazoline
CID 155542800
2-[5-[4-(2,5-Dimethylanilino)-3-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 162663445
US10167270, Example 17
CID 124168021
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-6-quinolin-6-yl-1,3,5-triazin-2-amine
CID 118986966
2-N-benzyl-6-(8-methylquinolin-5-yl)-1,3,5-triazine-2,4-diamine
CID 29185101
6-(3,4-Dimethylphenyl)-1,3,7-triazapyrene
CID 129877064
2,6-Diphenyl-1,3,7-triazapyrene
CID 101839274
8-(4,6-Dimethoxy-1,3,5-triazin-2-yl)quinoline
CID 39796801
8-(4-(4,6-Di(naphthalen-2-yl)-1,3,5-triazin-2-yl)phenyl)quinoline
CID 58322556
N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine
CID 59000214
8-fluoro-N-methyl-2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
CID 71153052

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 142621917) is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CC1(C)OB(c2ccnc3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc23)OC1(C)C.
What is the InChIKey of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is HYZUBSDBKFYQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BN4O2/c1-35(2)36(3,4)43-37(42-35)30-21-22-38-31-20-19-28(23-29(30)31)24-15-17-27(18-16-24)34-40-32(25-11-7-5-8-12-25)39-33(41-34)26-13-9-6-10-14-26/h5-23H,1-4H3.
What are the key properties of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 562.48 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 142621917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).