5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine)

C₁₆₁H₁₂₃Ir₄N₉O₂S-8 — CID 157099471

About 5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine)

5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine) (PubChem CID 157099471) has the molecular formula C₁₆₁H₁₂₃Ir₄N₉O₂S-8 and a molecular weight of 3016.75 g/mol. Its IUPAC name is 5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine).

Molecular Properties

• Compound Name: 5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine)
• PubChem CID: 157099471
• Molecular Formula: C₁₆₁H₁₂₃Ir₄N₉O₂S-8
• Molecular Weight: 3016.75 g/mol
• Exact Mass: 3017.81
• IUPAC Name: 5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine)
• SMILES: CC(C)c1c[c-]c(-c2cc3c(cn2)C(C)(C)c2cc4oc5ccccc5c4cc2-3)cc1.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2cc3c4ccccc4n(Cc4ccccc4)c3cc21.CC1(C)c2cnc(-c3[c-]cccc3)cc2-c2cc3c(cc21)sc1ccccc13.CCC1(CC)c2cnc(-c3[c-]cccc3)cc2-c2cc3c(cc21)oc1ccccc13.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C33H25N2.C29H24NO.C28H22NO.C26H18NS.C12H10N.3C11H8N.4Ir/c1-33(2)28-16-15-23(30-13-8-9-17-34-30)18-25(28)26-19-27-24-12-6-7-14-31(24)35(32(27)20-29(26)33)21-22-10-4-3-5-11-22;1-17(2)18-9-11-19(12-10-18)26-14-22-21-13-23-20-7-5-6-8-27(20)31-28(23)15-24(21)29(3,4)25(22)16-30-26;1-3-28(4-2)23-16-27-22(19-12-8-9-13-26(19)30-27)14-20(23)21-15-25(29-17-24(21)28)18-10-6-5-7-11-18;1-26(2)21-14-25-20(17-10-6-7-11-24(17)28-25)12-18(21)19-13-23(27-15-22(19)26)16-8-4-3-5-9-16;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h3-14,16-20H,21H2,1-2H3;5-11,13-17H,1-4H3;5-10,12-17H,3-4H2,1-2H3;3-8,10-15H,1-2H3;2-5,7-9H,1H3;3*1-6,8-9H;;;;/q8*-1
• InChIKey: NUBQJAROGPLZMS-UHFFFAOYSA-N
• XLogP: 41.14
• TPSA: 134.33 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3016.75
LogP ≤ 5	41.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine)?

The IUPAC name of 5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine) (CID 157099471) is 5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine).

What is the SMILES notation for 5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine)?

The canonical SMILES for 5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine) is CC(C)c1c[c-]c(-c2cc3c(cn2)C(C)(C)c2cc4oc5ccccc5c4cc2-3)cc1.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2cc3c4ccccc4n(Cc4ccccc4)c3cc21.CC1(C)c2cnc(-c3[c-]cccc3)cc2-c2cc3c(cc21)sc1ccccc13.CCC1(CC)c2cnc(-c3[c-]cccc3)cc2-c2cc3c(cc21)oc1ccccc13.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine)?

The InChIKey is NUBQJAROGPLZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N2.C29H24NO.C28H22NO.C26H18NS.C12H10N.3C11H8N.4Ir/c1-33(2)28-16-15-23(30-13-8-9-17-34-30)18-25(28)26-19-27-24-12-6-7-14-31(24)35(32(27)20-29(26)33)21-22-10-4-3-5-11-22;1-17(2)18-9-11-19(12-10-18)26-14-22-21-13-23-20-7-5-6-8-27(20)31-28(23)15-24(21)29(3,4)25(22)16-30-26;1-3-28(4-2)23-16-27-22(19-12-8-9-13-26(19)30-27)14-20(23)21-15-25(29-17-24(21)28)18-10-6-5-7-11-18;1-26(2)21-14-25-20(17-10-6-7-11-24(17)28-25)12-18(21)19-13-23(27-15-22(19)26)16-8-4-3-5-9-16;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h3-14,16-20H,21H2,1-2H3;5-11,13-17H,1-4H3;5-10,12-17H,3-4H2,1-2H3;3-8,10-15H,1-2H3;2-5,7-9H,1H3;3*1-6,8-9H;;;;/q8*-1;;;;.

What are the key properties of 5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine)?

5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine) has a molecular weight of 3016.75 g/mol, XLogP of 41.14, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-7,7-dimethyl-10-pyridin-2-yl-9H-indeno[2,1-b]carbazol-9-ide;10,10-diethyl-6-phenyl-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-phenyl-14-thia-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;10,10-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)-14-oxa-7-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(2-phenylpyridine) is sourced from PubChem (CID 157099471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157099471 — identifiers, structure, computed properties (public domain)

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