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

C42H24F4N6 — CID 118521305

IUPAC2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine
SMILESFc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-c4ccc(-c5nc(-c6ccc(F)cc6)nc(-c6ccc(F)cc6)n5)cc4)cc3)n2)cc1
InChIInChI=1S/C42H24F4N6/c43-33-17-9-29(10-18-33)39-47-37(48-40(51-39)30-11-19-34(44)20-12-30)27-5-1-25(2-6-27)26-3-7-28(8-4-26)38-49-41(31-13-21-35(45)22-14-31)52-42(50-38)32-15-23-36(46)24-16-32/h1-24H
InChIKeyOPMBQGJYQMQMPH-UHFFFAOYSA-N
MW688.69 g/mol
LogP10.28
Rot. Bonds7

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

2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine (PubChem CID 118521305) has the molecular formula C42H24F4N6 and a molecular weight of 688.69 g/mol. Its IUPAC name is 2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine
PubChem CID118521305
Molecular FormulaC42H24F4N6
Molecular Weight688.69 g/mol
Exact Mass688.20
IUPAC Name2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine
SMILESFc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-c4ccc(-c5nc(-c6ccc(F)cc6)nc(-c6ccc(F)cc6)n5)cc4)cc3)n2)cc1
InChIInChI=1S/C42H24F4N6/c43-33-17-9-29(10-18-33)39-47-37(48-40(51-39)30-11-19-34(44)20-12-30)27-5-1-25(2-6-27)26-3-7-28(8-4-26)38-49-41(31-13-21-35(45)22-14-31)52-42(50-38)32-15-23-36(46)24-16-32/h1-24H
InChIKeyOPMBQGJYQMQMPH-UHFFFAOYSA-N
XLogP10.28
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine (CID 118521305) is 2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine is Fc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-c4ccc(-c5nc(-c6ccc(F)cc6)nc(-c6ccc(F)cc6)n5)cc4)cc3)n2)cc1.
What is the InChIKey of 2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine?
The InChIKey is OPMBQGJYQMQMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F4N6/c43-33-17-9-29(10-18-33)39-47-37(48-40(51-39)30-11-19-34(44)20-12-30)27-5-1-25(2-6-27)26-3-7-28(8-4-26)38-49-41(31-13-21-35(45)22-14-31)52-42(50-38)32-15-23-36(46)24-16-32/h1-24H.
What are the key properties of 2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine?
2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine has a molecular weight of 688.69 g/mol, XLogP of 10.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine is sourced from PubChem (CID 118521305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).