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

C90H48F78 — CID 162538578

IUPAC1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]benzene

SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCc1ccc(-c2c(-c3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c2-c2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1

InChIInChI=1S/C90H48F78/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/h1-24H,25-36H2

InChIKeyHYDXBLSKBZXMQV-UHFFFAOYSA-N

MW2611.22 g/mol

LogP39.72

Rot. Bonds48

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

1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]benzene (PubChem CID 162538578) has the molecular formula C90H48F78 and a molecular weight of 2611.22 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-tridecafluorooctyl)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-tridecafluorooctyl)phenyl]benzene
PubChem CID	162538578
Molecular Formula	C90H48F78
Molecular Weight	2611.22 g/mol
Exact Mass	2610.25
IUPAC Name	1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]benzene
SMILES	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCc1ccc(-c2c(-c3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c2-c2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChI	InChI=1S/C90H48F78/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/h1-24H,25-36H2
InChIKey	HYDXBLSKBZXMQV-UHFFFAOYSA-N
XLogP	39.72
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	48
Heavy Atoms	168
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2611.22
LogP ≤ 5	39.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

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-tridecafluorooctyl)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-tridecafluorooctyl)phenyl]benzene (CID 162538578) is 1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)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-tridecafluorooctyl)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-tridecafluorooctyl)phenyl]benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCc1ccc(-c2c(-c3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(-c3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c2-c2ccc(CCC(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-tridecafluorooctyl)phenyl]benzene?

The InChIKey is HYDXBLSKBZXMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H48F78/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/h1-24H,25-36H2.

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-tridecafluorooctyl)phenyl]benzene?

1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]benzene has a molecular weight of 2611.22 g/mol, XLogP of 39.72, 48 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-tridecafluorooctyl)phenyl]benzene is sourced from PubChem (CID 162538578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).