(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole

C109H95Ir4N8O7S-3 — CID 158907758

IUPAC(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-c2nc3ccccc3s2)nc1
InChIInChI=1S/2C24H18N.C19H17N3O.C15H10N.C12H8N2S.3C5H8O2.4Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;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;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;3*1-4(6)3-5(2)7;;;;/h2*3-10,12-15H,1-2H3;5-12H,1,3-4H3;1-6,8-11H;1-8H;3*3,6H,1-2H3;;;;/q2*-1;;-1;;;;;;;;/b;;10-7+,19-16+;;;;;;;;;
InChIKeyQJUXHCCHMDTWJC-DZKJQVSGSA-N
MW2429.94 g/mol
LogP26.46
Rot. Bonds10

About (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole

(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole (PubChem CID 158907758) has the molecular formula C109H95Ir4N8O7S-3 and a molecular weight of 2429.94 g/mol. Its IUPAC name is (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole
PubChem CID158907758
Molecular FormulaC109H95Ir4N8O7S-3
Molecular Weight2429.94 g/mol
Exact Mass2431.56
IUPAC Name(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-c2nc3ccccc3s2)nc1
InChIInChI=1S/2C24H18N.C19H17N3O.C15H10N.C12H8N2S.3C5H8O2.4Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;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;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;3*1-4(6)3-5(2)7;;;;/h2*3-10,12-15H,1-2H3;5-12H,1,3-4H3;1-6,8-11H;1-8H;3*3,6H,1-2H3;;;;/q2*-1;;-1;;;;;;;;/b;;10-7+,19-16+;;;;;;;;;
InChIKeyQJUXHCCHMDTWJC-DZKJQVSGSA-N
XLogP26.46
TPSA216.97 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002429.94
LogP ≤ 526.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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'}

Analyze (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole?
The IUPAC name of (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole (CID 158907758) is (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole.
What is the SMILES notation for (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole?
The canonical SMILES for (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-c2nc3ccccc3s2)nc1.
What is the InChIKey of (2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole?
The InChIKey is QJUXHCCHMDTWJC-DZKJQVSGSA-N. The full InChI is InChI=1S/2C24H18N.C19H17N3O.C15H10N.C12H8N2S.3C5H8O2.4Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;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;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;3*1-4(6)3-5(2)7;;;;/h2*3-10,12-15H,1-2H3;5-12H,1,3-4H3;1-6,8-11H;1-8H;3*3,6H,1-2H3;;;;/q2*-1;;-1;;;;;;;;/b;;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;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole?
(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole has a molecular weight of 2429.94 g/mol, XLogP of 26.46, 10 rotatable bonds, 3 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;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenylquinoline;2-pyridin-2-yl-1,3-benzothiazole is sourced from PubChem (CID 158907758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).