2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene

C64H26F42N10 — CID 176747253

IUPAC2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2nc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc3)nc(N3c4ccccc4N(c4nc(-c5ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5)nc(-c5ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5)n4)c4cccc5cccc3c45)n2)cn1
InChIInChI=1S/C64H26F42N10/c65-43(66)51(77,78)57(89,90)59(93,94)55(85,86)49(73,74)36-21-15-28(23-107-36)41-110-42(29-16-22-37(108-24-29)50(75,76)56(87,88)60(95,96)58(91,92)52(79,80)44(67)68)114-46(113-41)116-33-8-2-1-7-32(33)115(34-9-3-5-25-6-4-10-35(116)38(25)34)45-111-39(26-11-17-30(18-12-26)47(69,70)53(81,82)61(97,98)63(101,102)103)109-40(112-45)27-13-19-31(20-14-27)48(71,72)54(83,84)62(99,100)64(104,105)106/h1-24,43-44H
InChIKeyGQAJKRJTRMYNMI-UHFFFAOYSA-N
MW1732.90 g/mol
LogP23.57
Rot. Bonds24

About 2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene

2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene (PubChem CID 176747253) has the molecular formula C64H26F42N10 and a molecular weight of 1732.90 g/mol. Its IUPAC name is 2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene.

Molecular Properties

Compound Name2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene
PubChem CID176747253
Molecular FormulaC64H26F42N10
Molecular Weight1732.90 g/mol
Exact Mass1732.17
IUPAC Name2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2nc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc3)nc(N3c4ccccc4N(c4nc(-c5ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5)nc(-c5ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5)n4)c4cccc5cccc3c45)n2)cn1
InChIInChI=1S/C64H26F42N10/c65-43(66)51(77,78)57(89,90)59(93,94)55(85,86)49(73,74)36-21-15-28(23-107-36)41-110-42(29-16-22-37(108-24-29)50(75,76)56(87,88)60(95,96)58(91,92)52(79,80)44(67)68)114-46(113-41)116-33-8-2-1-7-32(33)115(34-9-3-5-25-6-4-10-35(116)38(25)34)45-111-39(26-11-17-30(18-12-26)47(69,70)53(81,82)61(97,98)63(101,102)103)109-40(112-45)27-13-19-31(20-14-27)48(71,72)54(83,84)62(99,100)64(104,105)106/h1-24,43-44H
InChIKeyGQAJKRJTRMYNMI-UHFFFAOYSA-N
XLogP23.57
TPSA109.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001732.90
LogP ≤ 523.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene?
The IUPAC name of 2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene (CID 176747253) is 2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene.
What is the SMILES notation for 2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene?
The canonical SMILES for 2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene is FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2nc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc3)nc(N3c4ccccc4N(c4nc(-c5ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5)nc(-c5ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5)n4)c4cccc5cccc3c45)n2)cn1.
What is the InChIKey of 2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene?
The InChIKey is GQAJKRJTRMYNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H26F42N10/c65-43(66)51(77,78)57(89,90)59(93,94)55(85,86)49(73,74)36-21-15-28(23-107-36)41-110-42(29-16-22-37(108-24-29)50(75,76)56(87,88)60(95,96)58(91,92)52(79,80)44(67)68)114-46(113-41)116-33-8-2-1-7-32(33)115(34-9-3-5-25-6-4-10-35(116)38(25)34)45-111-39(26-11-17-30(18-12-26)47(69,70)53(81,82)61(97,98)63(101,102)103)109-40(112-45)27-13-19-31(20-14-27)48(71,72)54(83,84)62(99,100)64(104,105)106/h1-24,43-44H.
What are the key properties of 2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene?
2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene has a molecular weight of 1732.90 g/mol, XLogP of 23.57, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis[6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-pyridinyl]-1,3,5-triazin-2-yl]-9-[4,6-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,3,5-triazin-2-yl]-2,9-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene is sourced from PubChem (CID 176747253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).