bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine)

C112H115Ir3N7O8-4 — CID 161044163

About bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine)

bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine) (PubChem CID 161044163) has the molecular formula C112H115Ir3N7O8-4 and a molecular weight of 2263.84 g/mol. Its IUPAC name is bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine).

Molecular Properties

• Compound Name: bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine)
• PubChem CID: 161044163
• Molecular Formula: C112H115Ir3N7O8-4
• Molecular Weight: 2263.84 g/mol
• Exact Mass: 2264.77
• IUPAC Name: bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine)
• SMILES: Cc1ccc2c(c1)Oc1cc(C)ccc1N2CCCCCC(O)CC(C)O.Cc1ccc2c(c1)Oc1cc(C)ccc1N2CCCCCC(O)CC(C)O.Cc1ccc2c(c1)Oc1cc(C)ccc1N2CCCCOc1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C29H27N2O2.2C23H31NO3.C15H10N.2C11H8N.3Ir/c1-21-11-13-26-28(18-21)33-29-19-22(2)12-14-27(29)31(26)16-5-6-17-32-24-9-7-8-23(20-24)25-10-3-4-15-30-25;2*1-16-8-10-20-22(13-16)27-23-14-17(2)9-11-21(23)24(20)12-6-4-5-7-19(26)15-18(3)25;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h3-4,7,9-15,18-20H,5-6,16-17H2,1-2H3;2*8-11,13-14,18-19,25-26H,4-7,12,15H2,1-3H3;1-7,9-11H;2*1-6,8-9H;;;/q-1;;;3*-1
• InChIKey: VHJCDJBDNDHQJZ-UHFFFAOYSA-N
• XLogP: 26.54
• TPSA: 179.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2263.84
LogP ≤ 5	26.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine)?

The IUPAC name of bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine) (CID 161044163) is bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine).

What is the SMILES notation for bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine)?

The canonical SMILES for bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine) is Cc1ccc2c(c1)Oc1cc(C)ccc1N2CCCCCC(O)CC(C)O.Cc1ccc2c(c1)Oc1cc(C)ccc1N2CCCCCC(O)CC(C)O.Cc1ccc2c(c1)Oc1cc(C)ccc1N2CCCCOc1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine)?

The InChIKey is VHJCDJBDNDHQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O2.2C23H31NO3.C15H10N.2C11H8N.3Ir/c1-21-11-13-26-28(18-21)33-29-19-22(2)12-14-27(29)31(26)16-5-6-17-32-24-9-7-8-23(20-24)25-10-3-4-15-30-25;2*1-16-8-10-20-22(13-16)27-23-14-17(2)9-11-21(23)24(20)12-6-4-5-7-19(26)15-18(3)25;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h3-4,7,9-15,18-20H,5-6,16-17H2,1-2H3;2*8-11,13-14,18-19,25-26H,4-7,12,15H2,1-3H3;1-7,9-11H;2*1-6,8-9H;;;/q-1;;;3*-1;;;.

What are the key properties of bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine)?

bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine) has a molecular weight of 2263.84 g/mol, XLogP of 26.54, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(9-(3,7-dimethylphenoxazin-10-yl)nonane-2,4-diol);3,7-dimethyl-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;tris(iridium);1-phenylisoquinoline;bis(2-phenylpyridine) is sourced from PubChem (CID 161044163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).