5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile

C40H14F2N6 — CID 58509846

IUPAC5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)c(C#N)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(F)c([N+]#[C-])c2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C40H14F2N6/c1-46-36-15-24(7-11-35(36)42)23-5-9-27-29-17-32-28(16-33(29)40(31(27)14-23)38(20-45)48-3)26-8-4-22(13-30(26)39(32)37(19-44)47-2)21-6-10-34(41)25(12-21)18-43/h4-17H/b39-37-,40-38+
InChIKeyFLQCQFDXTOZVFL-NGHPONOGSA-N
MW616.59 g/mol
LogP10.09
Rot. Bonds2

About 5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile

5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile (PubChem CID 58509846) has the molecular formula C40H14F2N6 and a molecular weight of 616.59 g/mol. Its IUPAC name is 5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile
PubChem CID58509846
Molecular FormulaC40H14F2N6
Molecular Weight616.59 g/mol
Exact Mass616.12
IUPAC Name5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)c(C#N)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(F)c([N+]#[C-])c2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C40H14F2N6/c1-46-36-15-24(7-11-35(36)42)23-5-9-27-29-17-32-28(16-33(29)40(31(27)14-23)38(20-45)48-3)26-8-4-22(13-30(26)39(32)37(19-44)47-2)21-6-10-34(41)25(12-21)18-43/h4-17H/b39-37-,40-38+
InChIKeyFLQCQFDXTOZVFL-NGHPONOGSA-N
XLogP10.09
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.59
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile (CID 58509846) is 5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)c(C#N)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(F)c([N+]#[C-])c2)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of 5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile?
The InChIKey is FLQCQFDXTOZVFL-NGHPONOGSA-N. The full InChI is InChI=1S/C40H14F2N6/c1-46-36-15-24(7-11-35(36)42)23-5-9-27-29-17-32-28(16-33(29)40(31(27)14-23)38(20-45)48-3)26-8-4-22(13-30(26)39(32)37(19-44)47-2)21-6-10-34(41)25(12-21)18-43/h4-17H/b39-37-,40-38+.
What are the key properties of 5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile?
5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile has a molecular weight of 616.59 g/mol, XLogP of 10.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 58509846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).