5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

C46H16F2N8 — CID 153492800

IUPAC5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]C1=C(c2ccc(F)cc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(c1ccc(F)cc1)=C3C#N
InChIInChI=1S/C46H16F2N8/c1-53-33-16-29(17-34(18-33)54-2)39(23-51)43-37-19-35-36(20-38(37)46(56-4)42(43)28-7-11-32(48)12-8-28)44(41(40(35)24-52)27-5-9-31(47)10-6-27)45(55-3)30-14-25(21-49)13-26(15-30)22-50/h5-20H/b43-39-,45-44+
InChIKeyHWSOZSJMPIRVPQ-DTNUZDQTSA-N
MW718.69 g/mol
LogP11.28
Rot. Bonds4

About 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (PubChem CID 153492800) has the molecular formula C46H16F2N8 and a molecular weight of 718.69 g/mol. Its IUPAC name is 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
PubChem CID153492800
Molecular FormulaC46H16F2N8
Molecular Weight718.69 g/mol
Exact Mass718.15
IUPAC Name5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]C1=C(c2ccc(F)cc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(c1ccc(F)cc1)=C3C#N
InChIInChI=1S/C46H16F2N8/c1-53-33-16-29(17-34(18-33)54-2)39(23-51)43-37-19-35-36(20-38(37)46(56-4)42(43)28-7-11-32(48)12-8-28)44(41(40(35)24-52)27-5-9-31(47)10-6-27)45(55-3)30-14-25(21-49)13-26(15-30)22-50/h5-20H/b43-39-,45-44+
InChIKeyHWSOZSJMPIRVPQ-DTNUZDQTSA-N
XLogP11.28
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.69
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (CID 153492800) is 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is [C-]#[N+]C1=C(c2ccc(F)cc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(c1ccc(F)cc1)=C3C#N.
What is the InChIKey of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The InChIKey is HWSOZSJMPIRVPQ-DTNUZDQTSA-N. The full InChI is InChI=1S/C46H16F2N8/c1-53-33-16-29(17-34(18-33)54-2)39(23-51)43-37-19-35-36(20-38(37)46(56-4)42(43)28-7-11-32(48)12-8-28)44(41(40(35)24-52)27-5-9-31(47)10-6-27)45(55-3)30-14-25(21-49)13-26(15-30)22-50/h5-20H/b43-39-,45-44+.
What are the key properties of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile has a molecular weight of 718.69 g/mol, XLogP of 11.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153492800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).