Carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide

C₁₆₅H₁₂₃F₃Ir₅N₁₄O₂-6 — CID 159624119

About Carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide

Carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide (PubChem CID 159624119) has the molecular formula C₁₆₅H₁₂₃F₃Ir₅N₁₄O₂-6 and a molecular weight of 3351.97 g/mol. Its IUPAC name is carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide.

Molecular Properties

• Compound Name: Carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide
• PubChem CID: 159624119
• Molecular Formula: C₁₆₅H₁₂₃F₃Ir₅N₁₄O₂-6
• Molecular Weight: 3351.97 g/mol
• Exact Mass: 3353.81
• IUPAC Name: carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide
• SMILES: C/C(=C\C=C/C=[N-])c1[c-]cc2ccccc2c1.C/C(=N/c1c(C=[N-])ccc2ccccc12)c1[c-]cc(C(F)(F)F)cc1.CC(=O)C(C)=C(C)O.CC(C)c1ccnc(-c2[c-]ccc3ccccc23)c1.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.[CH3-].[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ncc2c(ccc3ccccc32)n1.[c-]1ccccc1-c1ncc2c(ccc3ccccc32)n1.[c-]1ccccc1-c1ncc2ccc3ccccc3c2n1.[c-]1ccccc1-c1ncc2ccc3ccccc3c2n1
• InChI: InChI=1S/C20H13F3N2.4C18H11N2.C18H16N.C17H14N.C16H13N.C15H10N.C6H10O2.CH3.5Ir/c1-13(14-8-10-17(11-9-14)20(21,22)23)25-19-16(12-24)7-6-15-4-2-3-5-18(15)19;2*1-2-7-14(8-3-1)18-19-12-15-11-10-13-6-4-5-9-16(13)17(15)20-18;2*1-2-7-14(8-3-1)18-19-12-16-15-9-5-4-6-13(15)10-11-17(16)20-18;1-13(2)15-10-11-19-18(12-15)17-9-5-7-14-6-3-4-8-16(14)17;1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;1-13(6-4-5-11-17)15-10-9-14-7-2-3-8-16(14)12-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-4(5(2)7)6(3)8;;;;;;/h2-8,10-12H,1H3;4*1-7,9-12H;3-8,10-13H,1-2H3;3-8,10-11H,1-2H3;2-9,11-12H,1H3;1-6,8-11H;7H,1-3H3;1H3;;;;;/q-2;6*-1;-2;-1;;-1;;;;2*+3/b25-13-;;;;;;;5-4-,13-6+
• InChIKey: RPZSADSOPLDYHO-JGAHIBJBSA-N
• XLogP: 41.74
• TPSA: 236.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3351.97
LogP ≤ 5	41.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide?

The IUPAC name of Carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide (CID 159624119) is carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide.

What is the SMILES notation for Carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide?

The canonical SMILES for Carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide is C/C(=C\C=C/C=[N-])c1[c-]cc2ccccc2c1.C/C(=N/c1c(C=[N-])ccc2ccccc12)c1[c-]cc(C(F)(F)F)cc1.CC(=O)C(C)=C(C)O.CC(C)c1ccnc(-c2[c-]ccc3ccccc23)c1.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.[CH3-].[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ncc2c(ccc3ccccc32)n1.[c-]1ccccc1-c1ncc2c(ccc3ccccc32)n1.[c-]1ccccc1-c1ncc2ccc3ccccc3c2n1.[c-]1ccccc1-c1ncc2ccc3ccccc3c2n1.

What is the InChIKey of Carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide?

The InChIKey is RPZSADSOPLDYHO-JGAHIBJBSA-N. The full InChI is InChI=1S/C20H13F3N2.4C18H11N2.C18H16N.C17H14N.C16H13N.C15H10N.C6H10O2.CH3.5Ir/c1-13(14-8-10-17(11-9-14)20(21,22)23)25-19-16(12-24)7-6-15-4-2-3-5-18(15)19;2*1-2-7-14(8-3-1)18-19-12-15-11-10-13-6-4-5-9-16(13)17(15)20-18;2*1-2-7-14(8-3-1)18-19-12-16-15-9-5-4-6-13(15)10-11-17(16)20-18;1-13(2)15-10-11-19-18(12-15)17-9-5-7-14-6-3-4-8-16(14)17;1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;1-13(6-4-5-11-17)15-10-9-14-7-2-3-8-16(14)12-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-4(5(2)7)6(3)8;;;;;;/h2-8,10-12H,1H3;4*1-7,9-12H;3-8,10-13H,1-2H3;3-8,10-11H,1-2H3;2-9,11-12H,1H3;1-6,8-11H;7H,1-3H3;1H3;;;;;/q-2;6*-1;-2;-1;;-1;;;;2*+3/b25-13-;;;;;;;5-4-,13-6+;;;;;;;;.

What are the key properties of Carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide?

Carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide has a molecular weight of 3351.97 g/mol, XLogP of 41.74, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Carbanide;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;4-hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(iridium(3+));[(2Z,4E)-5-(3H-naphthalen-3-id-2-yl)hexa-2,4-dienylidene]azanide;2-(2H-naphthalen-2-id-1-yl)-4-propan-2-ylpyridine;bis(3-phenylbenzo[f]quinazoline);bis(2-phenylbenzo[h]quinazoline);3-phenylisoquinoline;[1-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]ethylideneamino]naphthalen-2-yl]methylideneazanide is sourced from PubChem (CID 159624119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159624119 — identifiers, structure, computed properties (public domain)

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