2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione

C97H76N6O8 — CID 162163423

IUPAC2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
SMILESCC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(/C=C/c2ccc(N(C)C)cc2)O1.CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)O1.CN(C)c1ccc(C=CC2=CC(=C3C(=O)c4ccccc4C3=C(C#N)C#N)C=C(C=Cc3ccc(N(C)C)cc3)O2)cc1
InChIInChI=1S/C37H30N4O2.C35H25NO3.C25H21NO3/c1-40(2)29-15-9-25(10-16-29)13-19-31-21-27(22-32(43-31)20-14-26-11-17-30(18-12-26)41(3)4)36-35(28(23-38)24-39)33-7-5-6-8-34(33)37(36)42;1-24-22-26(33-34(37)31-14-8-9-15-32(31)35(33)38)23-30(39-24)21-18-25-16-19-29(20-17-25)36(27-10-4-2-5-11-27)28-12-6-3-7-13-28;1-16-14-18(23-24(27)21-6-4-5-7-22(21)25(23)28)15-20(29-16)13-10-17-8-11-19(12-9-17)26(2)3/h5-22H,1-4H3;2-23H,1H3;4-15H,1-3H3/b;;13-10+
InChIKeyZMUKZKAZSDTYMQ-QOZIIIRVSA-N
MW1453.71 g/mol
LogP20.66
Rot. Bonds14

About 2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione

2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione (PubChem CID 162163423) has the molecular formula C97H76N6O8 and a molecular weight of 1453.71 g/mol. Its IUPAC name is 2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
PubChem CID162163423
Molecular FormulaC97H76N6O8
Molecular Weight1453.71 g/mol
Exact Mass1452.57
IUPAC Name2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
SMILESCC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(/C=C/c2ccc(N(C)C)cc2)O1.CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)O1.CN(C)c1ccc(C=CC2=CC(=C3C(=O)c4ccccc4C3=C(C#N)C#N)C=C(C=Cc3ccc(N(C)C)cc3)O2)cc1
InChIInChI=1S/C37H30N4O2.C35H25NO3.C25H21NO3/c1-40(2)29-15-9-25(10-16-29)13-19-31-21-27(22-32(43-31)20-14-26-11-17-30(18-12-26)41(3)4)36-35(28(23-38)24-39)33-7-5-6-8-34(33)37(36)42;1-24-22-26(33-34(37)31-14-8-9-15-32(31)35(33)38)23-30(39-24)21-18-25-16-19-29(20-17-25)36(27-10-4-2-5-11-27)28-12-6-3-7-13-28;1-16-14-18(23-24(27)21-6-4-5-7-22(21)25(23)28)15-20(29-16)13-10-17-8-11-19(12-9-17)26(2)3/h5-22H,1-4H3;2-23H,1H3;4-15H,1-3H3/b;;13-10+
InChIKeyZMUKZKAZSDTYMQ-QOZIIIRVSA-N
XLogP20.66
TPSA173.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.71
LogP ≤ 520.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione with MolForge

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Related Compounds

2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane
CID 158798686
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 91995002
2-[2-[(E)-2-[4-[[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]diazenyl]phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 58933282
2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 101254090
2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
CID 102324628
2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 102370436
2-[2-tert-butyl-6-[(E)-2-[4-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 10074518
(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
2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 11016465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione?
The IUPAC name of 2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione (CID 162163423) is 2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione.
What is the SMILES notation for 2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione?
The canonical SMILES for 2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione is CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(/C=C/c2ccc(N(C)C)cc2)O1.CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)O1.CN(C)c1ccc(C=CC2=CC(=C3C(=O)c4ccccc4C3=C(C#N)C#N)C=C(C=Cc3ccc(N(C)C)cc3)O2)cc1.
What is the InChIKey of 2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione?
The InChIKey is ZMUKZKAZSDTYMQ-QOZIIIRVSA-N. The full InChI is InChI=1S/C37H30N4O2.C35H25NO3.C25H21NO3/c1-40(2)29-15-9-25(10-16-29)13-19-31-21-27(22-32(43-31)20-14-26-11-17-30(18-12-26)41(3)4)36-35(28(23-38)24-39)33-7-5-6-8-34(33)37(36)42;1-24-22-26(33-34(37)31-14-8-9-15-32(31)35(33)38)23-30(39-24)21-18-25-16-19-29(20-17-25)36(27-10-4-2-5-11-27)28-12-6-3-7-13-28;1-16-14-18(23-24(27)21-6-4-5-7-22(21)25(23)28)15-20(29-16)13-10-17-8-11-19(12-9-17)26(2)3/h5-22H,1-4H3;2-23H,1H3;4-15H,1-3H3/b;;13-10+.
What are the key properties of 2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione?
2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione has a molecular weight of 1453.71 g/mol, XLogP of 20.66, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione is sourced from PubChem (CID 162163423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).