9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile

C29H16N6 — CID 72504206

IUPAC9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile
SMILES[C-]#[N+]C(C#N)=C(C(=C=N)C=CC=CC=C(C#N)C(=C(C#N)[N+]#[C-])c1ccccc1)c1ccccc1
InChIInChI=1S/C29H16N6/c1-34-26(20-32)28(22-12-6-3-7-13-22)24(18-30)16-10-5-11-17-25(19-31)29(27(21-33)35-2)23-14-8-4-9-15-23/h3-17,30H
InChIKeyZVQGHWDOFODITC-UHFFFAOYSA-N
MW448.49 g/mol
LogP6.43
Rot. Bonds7

About 9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile

9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile (PubChem CID 72504206) has the molecular formula C29H16N6 and a molecular weight of 448.49 g/mol. Its IUPAC name is 9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile.

Molecular Properties

Compound Name9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile
PubChem CID72504206
Molecular FormulaC29H16N6
Molecular Weight448.49 g/mol
Exact Mass448.14
IUPAC Name9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile
SMILES[C-]#[N+]C(C#N)=C(C(=C=N)C=CC=CC=C(C#N)C(=C(C#N)[N+]#[C-])c1ccccc1)c1ccccc1
InChIInChI=1S/C29H16N6/c1-34-26(20-32)28(22-12-6-3-7-13-22)24(18-30)16-10-5-11-17-25(19-31)29(27(21-33)35-2)23-14-8-4-9-15-23/h3-17,30H
InChIKeyZVQGHWDOFODITC-UHFFFAOYSA-N
XLogP6.43
TPSA103.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 56.43
H-Bond Donors ≤ 51
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile?
The IUPAC name of 9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile (CID 72504206) is 9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile.
What is the SMILES notation for 9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile?
The canonical SMILES for 9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile is [C-]#[N+]C(C#N)=C(C(=C=N)C=CC=CC=C(C#N)C(=C(C#N)[N+]#[C-])c1ccccc1)c1ccccc1.
What is the InChIKey of 9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile?
The InChIKey is ZVQGHWDOFODITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N6/c1-34-26(20-32)28(22-12-6-3-7-13-22)24(18-30)16-10-5-11-17-25(19-31)29(27(21-33)35-2)23-14-8-4-9-15-23/h3-17,30H.
What are the key properties of 9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile?
9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile has a molecular weight of 448.49 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile is sourced from PubChem (CID 72504206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).