carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole

C97H93Ir3N6O7S-3 — CID 159418749

About carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole

carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole (PubChem CID 159418749) has the molecular formula C97H93Ir3N6O7S-3 and a molecular weight of 2063.56 g/mol. Its IUPAC name is carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
• PubChem CID: 159418749
• Molecular Formula: C97H93Ir3N6O7S-3
• Molecular Weight: 2063.56 g/mol
• Exact Mass: 2064.57
• IUPAC Name: carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3nccc4ccccc34)cc21.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.[CH3-].[CH3-].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2s1
• InChI: InChI=1S/2C24H19N.C19H17N3O.C13H8NS.3C5H8O2.2CH3.3Ir/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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;3*1-4(6)3-5(2)7;;;;;/h2*3-15H,1-2H3;5-12H,1,3-4H3;1-6,8-9H;3*3,6H,1-2H3;2*1H3;;;/q;;;-1;;;;2*-1;;;/b;;10-7+,19-16+
• InChIKey: TYRPMSLHLZTQPW-DZKJQVSGSA-N
• XLogP: 24.47
• TPSA: 191.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.56
LogP ≤ 5	24.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole?

The IUPAC name of carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole (CID 159418749) is carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole.

What is the SMILES notation for carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole?

The canonical SMILES for carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-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-c2ccc(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3nccc4ccccc34)cc21.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.[CH3-].[CH3-].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2s1.

What is the InChIKey of carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole?

The InChIKey is TYRPMSLHLZTQPW-DZKJQVSGSA-N. The full InChI is InChI=1S/2C24H19N.C19H17N3O.C13H8NS.3C5H8O2.2CH3.3Ir/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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;3*1-4(6)3-5(2)7;;;;;/h2*3-15H,1-2H3;5-12H,1,3-4H3;1-6,8-9H;3*3,6H,1-2H3;2*1H3;;;/q;;;-1;;;;2*-1;;;/b;;10-7+,19-16+;;;;;;;;;.

What are the key properties of carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole?

carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole has a molecular weight of 2063.56 g/mol, XLogP of 24.47, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;1-(9,9-dimethylfluoren-2-yl)isoquinoline;2-(9,9-dimethylfluoren-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 159418749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).