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

C37H21F36N5O4 — CID 176747392

IUPAC2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]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(-c3nc(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)n3)cc2)n1
InChIInChI=1S/C37H21F36N5O4/c38-22(39,26(46,47)30(54,55)34(62,63)64)5-9-79-16-13-17(80-10-6-23(40,41)27(48,49)31(56,57)35(65,66)67)75-18(74-16)14-1-3-15(4-2-14)19-76-20(81-11-7-24(42,43)28(50,51)32(58,59)36(68,69)70)78-21(77-19)82-12-8-25(44,45)29(52,53)33(60,61)37(71,72)73/h1-4,13H,5-12H2
InChIKeyTVXHJMDBCBAQGV-UHFFFAOYSA-N
MW1283.53 g/mol
LogP14.94
Rot. Bonds26

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

2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine (PubChem CID 176747392) has the molecular formula C37H21F36N5O4 and a molecular weight of 1283.53 g/mol. Its IUPAC name is 2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine
PubChem CID176747392
Molecular FormulaC37H21F36N5O4
Molecular Weight1283.53 g/mol
Exact Mass1283.10
IUPAC Name2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]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(-c3nc(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)n3)cc2)n1
InChIInChI=1S/C37H21F36N5O4/c38-22(39,26(46,47)30(54,55)34(62,63)64)5-9-79-16-13-17(80-10-6-23(40,41)27(48,49)31(56,57)35(65,66)67)75-18(74-16)14-1-3-15(4-2-14)19-76-20(81-11-7-24(42,43)28(50,51)32(58,59)36(68,69)70)78-21(77-19)82-12-8-25(44,45)29(52,53)33(60,61)37(71,72)73/h1-4,13H,5-12H2
InChIKeyTVXHJMDBCBAQGV-UHFFFAOYSA-N
XLogP14.94
TPSA101.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001283.53
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine?
The IUPAC name of 2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine (CID 176747392) is 2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]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-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine?
The canonical SMILES for 2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]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(-c3nc(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)n3)cc2)n1.
What is the InChIKey of 2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine?
The InChIKey is TVXHJMDBCBAQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21F36N5O4/c38-22(39,26(46,47)30(54,55)34(62,63)64)5-9-79-16-13-17(80-10-6-23(40,41)27(48,49)31(56,57)35(65,66)67)75-18(74-16)14-1-3-15(4-2-14)19-76-20(81-11-7-24(42,43)28(50,51)32(58,59)36(68,69)70)78-21(77-19)82-12-8-25(44,45)29(52,53)33(60,61)37(71,72)73/h1-4,13H,5-12H2.
What are the key properties of 2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine?
2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine has a molecular weight of 1283.53 g/mol, XLogP of 14.94, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pyrimidin-2-yl]phenyl]-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,3,5-triazine is sourced from PubChem (CID 176747392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).