tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane

C69H45F78PSi3 — CID 10606593

IUPACtris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane

SMILESC[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(P(c2ccc([Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc([Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1

InChIInChI=1S/C69H45F78PSi3/c1-149(22-16-34(70,71)40(82,83)46(94,95)52(106,107)58(118,119)64(130,131)132,23-17-35(72,73)41(84,85)47(96,97)53(108,109)59(120,121)65(133,134)135)31-10-4-28(5-11-31)148(29-6-12-32(13-7-29)150(2,24-18-36(74,75)42(86,87)48(98,99)54(110,111)60(122,123)66(136,137)138)25-19-37(76,77)43(88,89)49(100,101)55(112,113)61(124,125)67(139,140)141)30-8-14-33(15-9-30)151(3,26-20-38(78,79)44(90,91)50(102,103)56(114,115)62(126,127)68(142,143)144)27-21-39(80,81)45(92,93)51(104,105)57(116,117)63(128,129)69(145,146)147/h4-15H,16-27H2,1-3H3

InChIKeySMTSQKMSCSVYOU-UHFFFAOYSA-N

MW2471.20 g/mol

LogP32.08

Rot. Bonds48

About tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane

tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane (PubChem CID 10606593) has the molecular formula C69H45F78PSi3 and a molecular weight of 2471.20 g/mol. Its IUPAC name is tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane.

Molecular Properties

Compound Name	tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane
PubChem CID	10606593
Molecular Formula	C69H45F78PSi3
Molecular Weight	2471.20 g/mol
Exact Mass	2470.13
IUPAC Name	tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane
SMILES	C[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(P(c2ccc([Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc([Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChI	InChI=1S/C69H45F78PSi3/c1-149(22-16-34(70,71)40(82,83)46(94,95)52(106,107)58(118,119)64(130,131)132,23-17-35(72,73)41(84,85)47(96,97)53(108,109)59(120,121)65(133,134)135)31-10-4-28(5-11-31)148(29-6-12-32(13-7-29)150(2,24-18-36(74,75)42(86,87)48(98,99)54(110,111)60(122,123)66(136,137)138)25-19-37(76,77)43(88,89)49(100,101)55(112,113)61(124,125)67(139,140)141)30-8-14-33(15-9-30)151(3,26-20-38(78,79)44(90,91)50(102,103)56(114,115)62(126,127)68(142,143)144)27-21-39(80,81)45(92,93)51(104,105)57(116,117)63(128,129)69(145,146)147/h4-15H,16-27H2,1-3H3
InChIKey	SMTSQKMSCSVYOU-UHFFFAOYSA-N
XLogP	32.08
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	48
Heavy Atoms	151
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2471.20
LogP ≤ 5	32.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane?

The IUPAC name of tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane (CID 10606593) is tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane.

What is the SMILES notation for tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane?

The canonical SMILES for tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane is C[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(P(c2ccc([Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc([Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)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 tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane?

The InChIKey is SMTSQKMSCSVYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45F78PSi3/c1-149(22-16-34(70,71)40(82,83)46(94,95)52(106,107)58(118,119)64(130,131)132,23-17-35(72,73)41(84,85)47(96,97)53(108,109)59(120,121)65(133,134)135)31-10-4-28(5-11-31)148(29-6-12-32(13-7-29)150(2,24-18-36(74,75)42(86,87)48(98,99)54(110,111)60(122,123)66(136,137)138)25-19-37(76,77)43(88,89)49(100,101)55(112,113)61(124,125)67(139,140)141)30-8-14-33(15-9-30)151(3,26-20-38(78,79)44(90,91)50(102,103)56(114,115)62(126,127)68(142,143)144)27-21-39(80,81)45(92,93)51(104,105)57(116,117)63(128,129)69(145,146)147/h4-15H,16-27H2,1-3H3.

What are the key properties of tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane?

tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane has a molecular weight of 2471.20 g/mol, XLogP of 32.08, 48 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for tris[4-[methyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]phosphane is sourced from PubChem (CID 10606593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).