(2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile

C111H106N12O5 — CID 161473366

About (2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile

(2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile (PubChem CID 161473366) has the molecular formula C111H106N12O5 and a molecular weight of 1688.15 g/mol. Its IUPAC name is (2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
• PubChem CID: 161473366
• Molecular Formula: C111H106N12O5
• Molecular Weight: 1688.15 g/mol
• Exact Mass: 1686.84
• IUPAC Name: (2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)c3ccc(OC)cc3)cc2)OC2(CCCC2)C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)c3ccccc3)cc2)OC2(CCCC2)C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(CC)CC)cc2)OC2(CCCC2)C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC2(CCCC2)C1
• InChI: InChI=1S/C32H27N3O.C28H27N3O2.C27H25N3O.C24H27N3O/c1-34-31(24-33)26-22-30(36-32(23-26)20-8-9-21-32)19-16-25-14-17-29(18-15-25)35(27-10-4-2-5-11-27)28-12-6-3-7-13-28;1-30-27(20-29)22-18-26(33-28(19-22)16-4-5-17-28)13-8-21-6-9-23(10-7-21)31(2)24-11-14-25(32-3)15-12-24;1-29-26(20-28)22-18-25(31-27(19-22)16-6-7-17-27)15-12-21-10-13-24(14-11-21)30(2)23-8-4-3-5-9-23;1-4-27(5-2)21-11-8-19(9-12-21)10-13-22-16-20(23(18-25)26-3)17-24(28-22)14-6-7-15-24/h2-7,10-19,22H,8-9,20-21,23H2;6-15,18H,4-5,16-17,19H2,2-3H3;3-5,8-15,18H,6-7,16-17,19H2,2H3;8-13,16H,4-7,14-15,17H2,1-2H3/b19-16+,31-26+;13-8+,27-22+;15-12+,26-22+;13-10+,23-20+
• InChIKey: WDJPXWRRZBLOBR-UGHZRNLESA-N
• XLogP: 27.92
• TPSA: 171.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.15
LogP ≤ 5	27.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile?

The IUPAC name of (2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile (CID 161473366) is (2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile.

What is the SMILES notation for (2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile?

The canonical SMILES for (2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)c3ccc(OC)cc3)cc2)OC2(CCCC2)C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)c3ccccc3)cc2)OC2(CCCC2)C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(CC)CC)cc2)OC2(CCCC2)C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC2(CCCC2)C1.

What is the InChIKey of (2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile?

The InChIKey is WDJPXWRRZBLOBR-UGHZRNLESA-N. The full InChI is InChI=1S/C32H27N3O.C28H27N3O2.C27H25N3O.C24H27N3O/c1-34-31(24-33)26-22-30(36-32(23-26)20-8-9-21-32)19-16-25-14-17-29(18-15-25)35(27-10-4-2-5-11-27)28-12-6-3-7-13-28;1-30-27(20-29)22-18-26(33-28(19-22)16-4-5-17-28)13-8-21-6-9-23(10-7-21)31(2)24-11-14-25(32-3)15-12-24;1-29-26(20-28)22-18-25(31-27(19-22)16-6-7-17-27)15-12-21-10-13-24(14-11-21)30(2)23-8-4-3-5-9-23;1-4-27(5-2)21-11-8-19(9-12-21)10-13-22-16-20(23(18-25)26-3)17-24(28-22)14-6-7-15-24/h2-7,10-19,22H,8-9,20-21,23H2;6-15,18H,4-5,16-17,19H2,2-3H3;3-5,8-15,18H,6-7,16-17,19H2,2H3;8-13,16H,4-7,14-15,17H2,1-2H3/b19-16+,31-26+;13-8+,27-22+;15-12+,26-22+;13-10+,23-20+.

What are the key properties of (2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile?

(2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile has a molecular weight of 1688.15 g/mol, XLogP of 27.92, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile is sourced from PubChem (CID 161473366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).