2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C44H24Cl2F6N6 — CID 126608675

IUPAC2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)c1-c1c(Cl)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C44H24Cl2F6N6/c45-33-23-30(42-57-39(27-17-9-3-10-18-27)54-40(58-42)28-19-11-4-12-20-28)24-34(46)36(33)35-31(43(47,48)49)21-29(22-32(35)44(50,51)52)41-55-37(25-13-5-1-6-14-25)53-38(56-41)26-15-7-2-8-16-26/h1-24H
InChIKeyDLPCGCLVMTVSMO-UHFFFAOYSA-N
MW821.61 g/mol
LogP13.07
Rot. Bonds7

About 2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 126608675) has the molecular formula C44H24Cl2F6N6 and a molecular weight of 821.61 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID126608675
Molecular FormulaC44H24Cl2F6N6
Molecular Weight821.61 g/mol
Exact Mass820.13
IUPAC Name2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)c1-c1c(Cl)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C44H24Cl2F6N6/c45-33-23-30(42-57-39(27-17-9-3-10-18-27)54-40(58-42)28-19-11-4-12-20-28)24-34(46)36(33)35-31(43(47,48)49)21-29(22-32(35)44(50,51)52)41-55-37(25-13-5-1-6-14-25)53-38(56-41)26-15-7-2-8-16-26/h1-24H
InChIKeyDLPCGCLVMTVSMO-UHFFFAOYSA-N
XLogP13.07
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.61
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 126608675) is 2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)c1-c1c(Cl)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Cl.
What is the InChIKey of 2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is DLPCGCLVMTVSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24Cl2F6N6/c45-33-23-30(42-57-39(27-17-9-3-10-18-27)54-40(58-42)28-19-11-4-12-20-28)24-34(46)36(33)35-31(43(47,48)49)21-29(22-32(35)44(50,51)52)41-55-37(25-13-5-1-6-14-25)53-38(56-41)26-15-7-2-8-16-26/h1-24H.
What are the key properties of 2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 821.61 g/mol, XLogP of 13.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 126608675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).