(2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane

C34H11F27 — CID 174112612

IUPAC(2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane
SMILESCC(=C1/C(=C(\C)c2c(F)c(F)c(C(F)(F)F)c(F)c2C(F)(F)F)C12C(C)C2c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F
InChIInChI=1S/C34H11F27/c1-4(7-13(29(44,45)46)22(38)16(32(53,54)55)25(41)19(7)35)10-11(5(2)8-14(30(47,48)49)23(39)17(33(56,57)58)26(42)20(8)36)28(10)6(3)12(28)9-15(31(50,51)52)24(40)18(34(59,60)61)27(43)21(9)37/h6,12H,1-3H3/b10-4-,11-5?
InChIKeySQXPIFOHAJATHY-GGAJUGKESA-N
MW932.41 g/mol
LogP14.73
Rot. Bonds3

About (2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane

(2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane (PubChem CID 174112612) has the molecular formula C34H11F27 and a molecular weight of 932.41 g/mol. Its IUPAC name is (2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane.

Molecular Properties

Compound Name(2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane
PubChem CID174112612
Molecular FormulaC34H11F27
Molecular Weight932.41 g/mol
Exact Mass932.04
IUPAC Name(2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane
SMILESCC(=C1/C(=C(\C)c2c(F)c(F)c(C(F)(F)F)c(F)c2C(F)(F)F)C12C(C)C2c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F
InChIInChI=1S/C34H11F27/c1-4(7-13(29(44,45)46)22(38)16(32(53,54)55)25(41)19(7)35)10-11(5(2)8-14(30(47,48)49)23(39)17(33(56,57)58)26(42)20(8)36)28(10)6(3)12(28)9-15(31(50,51)52)24(40)18(34(59,60)61)27(43)21(9)37/h6,12H,1-3H3/b10-4-,11-5?
InChIKeySQXPIFOHAJATHY-GGAJUGKESA-N
XLogP14.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.41
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane?
The IUPAC name of (2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane (CID 174112612) is (2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane.
What is the SMILES notation for (2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane?
The canonical SMILES for (2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane is CC(=C1/C(=C(\C)c2c(F)c(F)c(C(F)(F)F)c(F)c2C(F)(F)F)C12C(C)C2c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F.
What is the InChIKey of (2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane?
The InChIKey is SQXPIFOHAJATHY-GGAJUGKESA-N. The full InChI is InChI=1S/C34H11F27/c1-4(7-13(29(44,45)46)22(38)16(32(53,54)55)25(41)19(7)35)10-11(5(2)8-14(30(47,48)49)23(39)17(33(56,57)58)26(42)20(8)36)28(10)6(3)12(28)9-15(31(50,51)52)24(40)18(34(59,60)61)27(43)21(9)37/h6,12H,1-3H3/b10-4-,11-5?.
What are the key properties of (2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane?
(2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane has a molecular weight of 932.41 g/mol, XLogP of 14.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-methyl-5-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-1,2-bis[1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]ethylidene]spiro[2.2]pentane is sourced from PubChem (CID 174112612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).