2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile

C46H18F18N2O2 — CID 146535635

IUPAC2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2-c2cc(-c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c(OC(F)(F)F)cc21
InChIInChI=1S/C46H18F18N2O2/c47-41(48,49)28-9-25(10-29(13-28)42(50,51)52)21-1-5-23(6-2-21)32-15-34-35-16-33(24-7-3-22(4-8-24)26-11-30(43(53,54)55)14-31(12-26)44(56,57)58)39(68-46(62,63)64)18-37(35)40(27(19-65)20-66)36(34)17-38(32)67-45(59,60)61/h1-18H
InChIKeyLGPSDLJOMLJTHC-UHFFFAOYSA-N
MW972.63 g/mol
LogP16.06
Rot. Bonds6

About 2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile

2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile (PubChem CID 146535635) has the molecular formula C46H18F18N2O2 and a molecular weight of 972.63 g/mol. Its IUPAC name is 2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
PubChem CID146535635
Molecular FormulaC46H18F18N2O2
Molecular Weight972.63 g/mol
Exact Mass972.11
IUPAC Name2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2-c2cc(-c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c(OC(F)(F)F)cc21
InChIInChI=1S/C46H18F18N2O2/c47-41(48,49)28-9-25(10-29(13-28)42(50,51)52)21-1-5-23(6-2-21)32-15-34-35-16-33(24-7-3-22(4-8-24)26-11-30(43(53,54)55)14-31(12-26)44(56,57)58)39(68-46(62,63)64)18-37(35)40(27(19-65)20-66)36(34)17-38(32)67-45(59,60)61/h1-18H
InChIKeyLGPSDLJOMLJTHC-UHFFFAOYSA-N
XLogP16.06
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.63
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
The IUPAC name of 2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile (CID 146535635) is 2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2-c2cc(-c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c(OC(F)(F)F)cc21.
What is the InChIKey of 2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
The InChIKey is LGPSDLJOMLJTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H18F18N2O2/c47-41(48,49)28-9-25(10-29(13-28)42(50,51)52)21-1-5-23(6-2-21)32-15-34-35-16-33(24-7-3-22(4-8-24)26-11-30(43(53,54)55)14-31(12-26)44(56,57)58)39(68-46(62,63)64)18-37(35)40(27(19-65)20-66)36(34)17-38(32)67-45(59,60)61/h1-18H.
What are the key properties of 2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile has a molecular weight of 972.63 g/mol, XLogP of 16.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 146535635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).