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

C43H25F36N5O4 — CID 176747178

IUPAC2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1cc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccc(-c3ccc(-c4nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n4)cc3)cc2)n1
InChIInChI=1S/C43H25F36N5O4/c44-28(45,32(52,53)36(60,61)40(68,69)70)9-13-85-22-17-23(86-14-10-29(46,47)33(54,55)37(62,63)41(71,72)73)81-24(80-22)20-5-1-18(2-6-20)19-3-7-21(8-4-19)25-82-26(87-15-11-30(48,49)34(56,57)38(64,65)42(74,75)76)84-27(83-25)88-16-12-31(50,51)35(58,59)39(66,67)43(77,78)79/h1-8,17H,9-16H2
InChIKeyZDVMTHVFKOCWQA-UHFFFAOYSA-N
MW1359.63 g/mol
LogP16.61
Rot. Bonds27

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

2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine (PubChem CID 176747178) has the molecular formula C43H25F36N5O4 and a molecular weight of 1359.63 g/mol. Its IUPAC name is 2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine
PubChem CID176747178
Molecular FormulaC43H25F36N5O4
Molecular Weight1359.63 g/mol
Exact Mass1359.13
IUPAC Name2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1cc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccc(-c3ccc(-c4nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n4)cc3)cc2)n1
InChIInChI=1S/C43H25F36N5O4/c44-28(45,32(52,53)36(60,61)40(68,69)70)9-13-85-22-17-23(86-14-10-29(46,47)33(54,55)37(62,63)41(71,72)73)81-24(80-22)20-5-1-18(2-6-20)19-3-7-21(8-4-19)25-82-26(87-15-11-30(48,49)34(56,57)38(64,65)42(74,75)76)84-27(83-25)88-16-12-31(50,51)35(58,59)39(66,67)43(77,78)79/h1-8,17H,9-16H2
InChIKeyZDVMTHVFKOCWQA-UHFFFAOYSA-N
XLogP16.61
TPSA101.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001359.63
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine?
The IUPAC name of 2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine (CID 176747178) is 2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine.
What is the SMILES notation for 2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine?
The canonical SMILES for 2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1cc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccc(-c3ccc(-c4nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n4)cc3)cc2)n1.
What is the InChIKey of 2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine?
The InChIKey is ZDVMTHVFKOCWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25F36N5O4/c44-28(45,32(52,53)36(60,61)40(68,69)70)9-13-85-22-17-23(86-14-10-29(46,47)33(54,55)37(62,63)41(71,72)73)81-24(80-22)20-5-1-18(2-6-20)19-3-7-21(8-4-19)25-82-26(87-15-11-30(48,49)34(56,57)38(64,65)42(74,75)76)84-27(83-25)88-16-12-31(50,51)35(58,59)39(66,67)43(77,78)79/h1-8,17H,9-16H2.
What are the key properties of 2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine?
2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine has a molecular weight of 1359.63 g/mol, XLogP of 16.61, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine is sourced from PubChem (CID 176747178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).