(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C166H117N9O8 — CID 160626407

About (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 160626407) has the molecular formula C166H117N9O8 and a molecular weight of 2365.82 g/mol. Its IUPAC name is (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 160626407
• Molecular Formula: C166H117N9O8
• Molecular Weight: 2365.82 g/mol
• Exact Mass: 2363.90
• IUPAC Name: (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: CC1(C)c2ccccc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21.CC1(C)c2ccccc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5ccccc5C4=O)ccc3c21.O=C1C(=Cc2ccc3cc(N(c4ccc5ccccc5c4)c4cccc5ccccc45)ccc3c2)C(=O)c2cc3ccccc3cc21.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C1
• InChI: InChI=1S/C44H27NO2.C39H27NO2.C35H25NO2.C29H21N3O.C19H17N3O/c46-43-39-26-32-11-3-4-12-33(32)27-40(39)44(47)41(43)23-28-16-17-35-25-37(21-19-34(35)22-28)45(36-20-18-29-8-1-2-10-31(29)24-36)42-15-7-13-30-9-5-6-14-38(30)42;1-39(2)33-14-8-9-15-34(33)40(28-12-4-3-5-13-28)35-19-17-27-20-24(16-18-29(27)36(35)39)21-32-37(41)30-22-25-10-6-7-11-26(25)23-31(30)38(32)42;1-35(2)29-14-8-9-15-30(29)36(24-10-4-3-5-11-24)31-19-17-23-20-22(16-18-25(23)32(31)35)21-28-33(37)26-12-6-7-13-27(26)34(28)38;1-22-19-24(29(21-30)31-2)20-28(33-22)18-15-23-13-16-27(17-14-23)32(25-9-5-3-6-10-25)26-11-7-4-8-12-26;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4/h1-27H;3-23H,1-2H3;3-21H,1-2H3;3-20H,1H3;5-12H,1,3-4H3/b;;;18-15+,29-24+;10-7+,19-16+
• InChIKey: RHIXBRBSCMKGCC-CZDRNOQSSA-N
• XLogP: 41.17
• TPSA: 193.38 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2365.82
LogP ≤ 5	41.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 160626407) is (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC1(C)c2ccccc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21.CC1(C)c2ccccc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5ccccc5C4=O)ccc3c21.O=C1C(=Cc2ccc3cc(N(c4ccc5ccccc5c4)c4cccc5ccccc45)ccc3c2)C(=O)c2cc3ccccc3cc21.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C1.

What is the InChIKey of (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is RHIXBRBSCMKGCC-CZDRNOQSSA-N. The full InChI is InChI=1S/C44H27NO2.C39H27NO2.C35H25NO2.C29H21N3O.C19H17N3O/c46-43-39-26-32-11-3-4-12-33(32)27-40(39)44(47)41(43)23-28-16-17-35-25-37(21-19-34(35)22-28)45(36-20-18-29-8-1-2-10-31(29)24-36)42-15-7-13-30-9-5-6-14-38(30)42;1-39(2)33-14-8-9-15-34(33)40(28-12-4-3-5-13-28)35-19-17-27-20-24(16-18-29(27)36(35)39)21-32-37(41)30-22-25-10-6-7-11-26(25)23-31(30)38(32)42;1-35(2)29-14-8-9-15-30(29)36(24-10-4-3-5-11-24)31-19-17-23-20-22(16-18-25(23)32(31)35)21-28-33(37)26-12-6-7-13-27(26)34(28)38;1-22-19-24(29(21-30)31-2)20-28(33-22)18-15-23-13-16-27(17-14-23)32(25-9-5-3-6-10-25)26-11-7-4-8-12-26;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4/h1-27H;3-23H,1-2H3;3-21H,1-2H3;3-20H,1H3;5-12H,1,3-4H3/b;;;18-15+,29-24+;10-7+,19-16+.

What are the key properties of (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 2365.82 g/mol, XLogP of 41.17, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]indene-1,3-dione;(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-[[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 160626407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).