2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine

C78H38F30N12 — CID 122487893

IUPAC2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine
SMILESFC(F)(F)C(F)(F)c1nc(-c2ccc(C3=CC=C(c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccc(-c7nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n7)cn6)cc5)cc(-c5ccccc5-c5ccc(-c6ccc(-c7nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n7)cn6)cc5)c4)CC3)nc2)nc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C78H38F30N12/c79-67(80,73(91,92)93)61-112-58(113-62(118-61)68(81,82)74(94,95)96)43-25-28-55(109-34-43)40-19-13-37(14-20-40)49-7-1-4-10-52(49)46-31-47(53-11-5-2-8-50(53)38-15-21-41(22-16-38)56-29-26-44(35-110-56)59-114-63(69(83,84)75(97,98)99)119-64(115-59)70(85,86)76(100,101)102)33-48(32-46)54-12-6-3-9-51(54)39-17-23-42(24-18-39)57-30-27-45(36-111-57)60-116-65(71(87,88)77(103,104)105)120-66(117-60)72(89,90)78(106,107)108/h1-17,19-23,25-36H,18,24H2
InChIKeyZSXLAJSQTSNVDX-UHFFFAOYSA-N
MW1713.19 g/mol
LogP24.28
Rot. Bonds18

About 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine

2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine (PubChem CID 122487893) has the molecular formula C78H38F30N12 and a molecular weight of 1713.19 g/mol. Its IUPAC name is 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine
PubChem CID122487893
Molecular FormulaC78H38F30N12
Molecular Weight1713.19 g/mol
Exact Mass1712.29
IUPAC Name2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine
SMILESFC(F)(F)C(F)(F)c1nc(-c2ccc(C3=CC=C(c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccc(-c7nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n7)cn6)cc5)cc(-c5ccccc5-c5ccc(-c6ccc(-c7nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n7)cn6)cc5)c4)CC3)nc2)nc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C78H38F30N12/c79-67(80,73(91,92)93)61-112-58(113-62(118-61)68(81,82)74(94,95)96)43-25-28-55(109-34-43)40-19-13-37(14-20-40)49-7-1-4-10-52(49)46-31-47(53-11-5-2-8-50(53)38-15-21-41(22-16-38)56-29-26-44(35-110-56)59-114-63(69(83,84)75(97,98)99)119-64(115-59)70(85,86)76(100,101)102)33-48(32-46)54-12-6-3-9-51(54)39-17-23-42(24-18-39)57-30-27-45(36-111-57)60-116-65(71(87,88)77(103,104)105)120-66(117-60)72(89,90)78(106,107)108/h1-17,19-23,25-36H,18,24H2
InChIKeyZSXLAJSQTSNVDX-UHFFFAOYSA-N
XLogP24.28
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001713.19
LogP ≤ 524.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine?
The IUPAC name of 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine (CID 122487893) is 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine?
The canonical SMILES for 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine is FC(F)(F)C(F)(F)c1nc(-c2ccc(C3=CC=C(c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccc(-c7nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n7)cn6)cc5)cc(-c5ccccc5-c5ccc(-c6ccc(-c7nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n7)cn6)cc5)c4)CC3)nc2)nc(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine?
The InChIKey is ZSXLAJSQTSNVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H38F30N12/c79-67(80,73(91,92)93)61-112-58(113-62(118-61)68(81,82)74(94,95)96)43-25-28-55(109-34-43)40-19-13-37(14-20-40)49-7-1-4-10-52(49)46-31-47(53-11-5-2-8-50(53)38-15-21-41(22-16-38)56-29-26-44(35-110-56)59-114-63(69(83,84)75(97,98)99)119-64(115-59)70(85,86)76(100,101)102)33-48(32-46)54-12-6-3-9-51(54)39-17-23-42(24-18-39)57-30-27-45(36-111-57)60-116-65(71(87,88)77(103,104)105)120-66(117-60)72(89,90)78(106,107)108/h1-17,19-23,25-36H,18,24H2.
What are the key properties of 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine?
2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine has a molecular weight of 1713.19 g/mol, XLogP of 24.28, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine is sourced from PubChem (CID 122487893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).