1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene

C90H36F78 — CID 162538577

About 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene

1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene (PubChem CID 162538577) has the molecular formula C90H36F78 and a molecular weight of 2599.12 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene
• PubChem CID: 162538577
• Molecular Formula: C90H36F78
• Molecular Weight: 2599.12 g/mol
• Exact Mass: 2598.16
• IUPAC Name: 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=Cc1ccc(-c2c(-c3ccc(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c2-c2ccc(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C90H36F78/c91-55(92,61(103,104)67(115,116)73(127,128)79(139,140)85(151,152)153)31-25-37-1-13-43(14-2-37)49-50(44-15-3-38(4-16-44)26-32-56(93,94)62(105,106)68(117,118)74(129,130)80(141,142)86(154,155)156)52(46-19-7-40(8-20-46)28-34-58(97,98)64(109,110)70(121,122)76(133,134)82(145,146)88(160,161)162)54(48-23-11-42(12-24-48)30-36-60(101,102)66(113,114)72(125,126)78(137,138)84(149,150)90(166,167)168)53(47-21-9-41(10-22-47)29-35-59(99,100)65(111,112)71(123,124)77(135,136)83(147,148)89(163,164)165)51(49)45-17-5-39(6-18-45)27-33-57(95,96)63(107,108)69(119,120)75(131,132)81(143,144)87(157,158)159/h1-36H
• InChIKey: MISMFJGOROCNLU-UHFFFAOYSA-N
• XLogP: 40.20
• TPSA: 0.00 Ų
• Rotatable Bonds: 42
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2599.12
LogP ≤ 5	40.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene?

The IUPAC name of 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene (CID 162538577) is 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene.

What is the SMILES notation for 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene?

The canonical SMILES for 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=Cc1ccc(-c2c(-c3ccc(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c2-c2ccc(C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.

What is the InChIKey of 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene?

The InChIKey is MISMFJGOROCNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H36F78/c91-55(92,61(103,104)67(115,116)73(127,128)79(139,140)85(151,152)153)31-25-37-1-13-43(14-2-37)49-50(44-15-3-38(4-16-44)26-32-56(93,94)62(105,106)68(117,118)74(129,130)80(141,142)86(154,155)156)52(46-19-7-40(8-20-46)28-34-58(97,98)64(109,110)70(121,122)76(133,134)82(145,146)88(160,161)162)54(48-23-11-42(12-24-48)30-36-60(101,102)66(113,114)72(125,126)78(137,138)84(149,150)90(166,167)168)53(47-21-9-41(10-22-47)29-35-59(99,100)65(111,112)71(123,124)77(135,136)83(147,148)89(163,164)165)51(49)45-17-5-39(6-18-45)27-33-57(95,96)63(107,108)69(119,120)75(131,132)81(143,144)87(157,158)159/h1-36H.

What are the key properties of 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene?

1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene has a molecular weight of 2599.12 g/mol, XLogP of 40.20, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene is sourced from PubChem (CID 162538577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).