[1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium

C40H40FN2+ — CID 58738284

IUPAC[1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium
SMILESCCC1(CC)c2cc(/C(C(C)C)=[N+](\C)c3ccc(F)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C40H40FN2/c1-6-40(7-2)37-26-29(39(28(3)4)42(5)31-21-19-30(41)20-22-31)18-24-35(37)36-25-23-34(27-38(36)40)43(32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-28H,6-7H2,1-5H3/q+1
InChIKeyCHRLFMFXDUYDGJ-UHFFFAOYSA-N
MW567.77 g/mol
LogP10.80
Rot. Bonds8

About [1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium

[1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium (PubChem CID 58738284) has the molecular formula C40H40FN2+ and a molecular weight of 567.77 g/mol. Its IUPAC name is [1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium.

Molecular Properties

Compound Name[1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium
PubChem CID58738284
Molecular FormulaC40H40FN2+
Molecular Weight567.77 g/mol
Exact Mass567.32
IUPAC Name[1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium
SMILESCCC1(CC)c2cc(/C(C(C)C)=[N+](\C)c3ccc(F)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C40H40FN2/c1-6-40(7-2)37-26-29(39(28(3)4)42(5)31-21-19-30(41)20-22-31)18-24-35(37)36-25-23-34(27-38(36)40)43(32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-28H,6-7H2,1-5H3/q+1
InChIKeyCHRLFMFXDUYDGJ-UHFFFAOYSA-N
XLogP10.80
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium?
The IUPAC name of [1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium (CID 58738284) is [1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium.
What is the SMILES notation for [1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium?
The canonical SMILES for [1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium is CCC1(CC)c2cc(/C(C(C)C)=[N+](\C)c3ccc(F)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of [1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium?
The InChIKey is CHRLFMFXDUYDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN2/c1-6-40(7-2)37-26-29(39(28(3)4)42(5)31-21-19-30(41)20-22-31)18-24-35(37)36-25-23-34(27-38(36)40)43(32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-28H,6-7H2,1-5H3/q+1.
What are the key properties of [1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium?
[1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium has a molecular weight of 567.77 g/mol, XLogP of 10.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-methylpropylidene]-(4-fluorophenyl)-methylazanium is sourced from PubChem (CID 58738284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).