bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine)

C84H60B2Cl2F4N12O4 — CID 160609973

IUPACbis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine)
SMILESClc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.OB(O)c1ccccc1F.OB(O)c1ccccc1F
InChIInChI=1S/2C21H14FN3.2C15H10ClN3.2C6H6BFO2/c2*22-18-14-8-7-13-17(18)21-24-19(15-9-3-1-4-10-15)23-20(25-21)16-11-5-2-6-12-16;2*16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;2*8-6-4-2-1-3-5(6)7(9)10/h2*1-14H;2*1-10H;2*1-4,9-10H
InChIKeyRFJPTLXOECHLHS-UHFFFAOYSA-N
MW1470.01 g/mol
LogP16.75
Rot. Bonds12

About bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine)

bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine) (PubChem CID 160609973) has the molecular formula C84H60B2Cl2F4N12O4 and a molecular weight of 1470.01 g/mol. Its IUPAC name is bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine).

Molecular Properties

Compound Namebis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine)
PubChem CID160609973
Molecular FormulaC84H60B2Cl2F4N12O4
Molecular Weight1470.01 g/mol
Exact Mass1468.44
IUPAC Namebis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine)
SMILESClc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.OB(O)c1ccccc1F.OB(O)c1ccccc1F
InChIInChI=1S/2C21H14FN3.2C15H10ClN3.2C6H6BFO2/c2*22-18-14-8-7-13-17(18)21-24-19(15-9-3-1-4-10-15)23-20(25-21)16-11-5-2-6-12-16;2*16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;2*8-6-4-2-1-3-5(6)7(9)10/h2*1-14H;2*1-10H;2*1-4,9-10H
InChIKeyRFJPTLXOECHLHS-UHFFFAOYSA-N
XLogP16.75
TPSA235.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001470.01
LogP ≤ 516.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(4-phenylphenyl)-1,3,5-triazine;(2-phenylphenyl)boronic acid
CID 158875121
CID 160699482
CID 160699482
2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;dibenzoselenophen-4-ylboronic acid;2-dibenzoselenophen-4-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167688723
2-(3-fluoro-2-methylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 138579162
2-chloro-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 22476006
2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 118688280
2-[5-[2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]phenyl]phenyl]-2-fluorophenyl]-4,6-diphenyl-1,3,5-triazine
CID 154967458
2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;phenylboronic acid
CID 159203578
2-chloro-4-phenyl-6-[4-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 171439560
2-chloro-4-(2-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 171731283
2-(2-fluoro-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 146415001
2,4-bis(2,4-difluorophenyl)-6-phenyl-1,3,5-triazine
CID 138569840

Frequently Asked Questions

What is the IUPAC name of bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine)?
The IUPAC name of bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine) (CID 160609973) is bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine).
What is the SMILES notation for bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine)?
The canonical SMILES for bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine) is Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.OB(O)c1ccccc1F.OB(O)c1ccccc1F.
What is the InChIKey of bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine)?
The InChIKey is RFJPTLXOECHLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H14FN3.2C15H10ClN3.2C6H6BFO2/c2*22-18-14-8-7-13-17(18)21-24-19(15-9-3-1-4-10-15)23-20(25-21)16-11-5-2-6-12-16;2*16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;2*8-6-4-2-1-3-5(6)7(9)10/h2*1-14H;2*1-10H;2*1-4,9-10H.
What are the key properties of bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine)?
bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine) has a molecular weight of 1470.01 g/mol, XLogP of 16.75, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloro-4,6-diphenyl-1,3,5-triazine);bis((2-fluorophenyl)boronic acid);bis(2-(2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine) is sourced from PubChem (CID 160609973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).