3-[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 142622096

IUPAC3-[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(c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cnc3ccccc23)OC1(C)C
InChIInChI=1S/C36H31BN4O2/c1-35(2)36(3,4)43-37(42-35)31-28-17-11-12-18-30(28)38-23-29(31)24-19-21-27(22-20-24)34-40-32(25-13-7-5-8-14-25)39-33(41-34)26-15-9-6-10-16-26/h5-23H,1-4H3
InChIKeyQPACQALVRGWGMN-UHFFFAOYSA-N
MW562.48 g/mol
LogP7.39
Rot. Bonds5

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

3-[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 142622096) has the molecular formula C36H31BN4O2 and a molecular weight of 562.48 g/mol. Its IUPAC name is 3-[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 Name3-[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 CID142622096
Molecular FormulaC36H31BN4O2
Molecular Weight562.48 g/mol
Exact Mass562.25
IUPAC Name3-[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(c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cnc3ccccc23)OC1(C)C
InChIInChI=1S/C36H31BN4O2/c1-35(2)36(3,4)43-37(42-35)31-28-17-11-12-18-30(28)38-23-29(31)24-19-21-27(22-20-24)34-40-32(25-13-7-5-8-14-25)39-33(41-34)26-15-9-6-10-16-26/h5-23H,1-4H3
InChIKeyQPACQALVRGWGMN-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 3-[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

2-(4-tert-butylphenyl)-N-(3-pyridinylmethyl)-4-quinazolinamine
CID 1185486
2-Quinolin-4-ylquinazoline
CID 152730290
2-(2-ethylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine
CID 60167850
2-(2-methylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine
CID 60167877
N-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine
CID 60167883
2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine
CID 60167920
US10167270, Example 17
CID 124168021
US10167270, Example 122
CID 124168038
US10167270, Example 119
CID 124168210
US10167270, Example 120
CID 124168353
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-6-quinolin-4-yl-1,3,5-triazin-2-amine
CID 118986964
2-(2-fluorophenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine
CID 60167825

Frequently Asked Questions

What is the IUPAC name of 3-[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 3-[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 142622096) is 3-[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 3-[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 3-[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(c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cnc3ccccc23)OC1(C)C.
What is the InChIKey of 3-[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 QPACQALVRGWGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BN4O2/c1-35(2)36(3,4)43-37(42-35)31-28-17-11-12-18-30(28)38-23-29(31)24-19-21-27(22-20-24)34-40-32(25-13-7-5-8-14-25)39-33(41-34)26-15-9-6-10-16-26/h5-23H,1-4H3.
What are the key properties of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
3-[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 3-[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 142622096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).