C187H119F6Ir6N19S-6 — CID 158509663
3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-(carbazol-9-ylmethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-(5-carbazol-9-ylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-[(9-ethylcarbazol-3-yl)methyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;10-[6-(9-ethylcarbazol-3-yl)-2-pyridinyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);2-[(9-phenylcarbazol-3-yl)methyl]-12H-imidazo[1,2-f]phenanthridin-12-ide (PubChem CID 158509663) has the molecular formula C187H119F6Ir6N19S-6 and a molecular weight of 3931.50 g/mol. Its IUPAC name is 3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-(carbazol-9-ylmethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-(5-carbazol-9-ylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-[(9-ethylcarbazol-3-yl)methyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;10-[6-(9-ethylcarbazol-3-yl)-2-pyridinyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);2-[(9-phenylcarbazol-3-yl)methyl]-12H-imidazo[1,2-f]phenanthridin-12-ide.
| Compound Name | 3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-(carbazol-9-ylmethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-(5-carbazol-9-ylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-[(9-ethylcarbazol-3-yl)methyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;10-[6-(9-ethylcarbazol-3-yl)-2-pyridinyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);2-[(9-phenylcarbazol-3-yl)methyl]-12H-imidazo[1,2-f]phenanthridin-12-ide |
|---|---|
| PubChem CID | 158509663 |
| Molecular Formula | C187H119F6Ir6N19S-6 |
| Molecular Weight | 3931.50 g/mol |
| Exact Mass | 3933.73 |
| IUPAC Name | 3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-(carbazol-9-ylmethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-(5-carbazol-9-ylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-[(9-ethylcarbazol-3-yl)methyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;10-[6-(9-ethylcarbazol-3-yl)-2-pyridinyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);2-[(9-phenylcarbazol-3-yl)methyl]-12H-imidazo[1,2-f]phenanthridin-12-ide |
| SMILES | CCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4ccccc4n4ccnc54)n3)ccc21.CCn1c2ccccc2c2cc(Cc3c[c-]c4c(c3)c3ccccc3n3ccnc43)ccc21.FC(F)(F)C(c1cnc2c3[c-]cccc3c3ccccc3n12)(n1c2ccccc2c2ccccc21)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c1c1nccn1c1ccccc21.[c-]1cc(Cn2c3ccccc3c3ccccc32)cc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nc(Cc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cn1c1ccccc21 |
| InChI | InChI=1S/C34H23N4.C34H22N3.C31H18N3S.C30H16F6N3.C30H22N3.C28H18N3.6Ir/c1-2-37-31-12-5-4-9-25(31)28-21-23(15-17-33(28)37)30-11-7-10-29(36-30)22-14-16-26-27(20-22)24-8-3-6-13-32(24)38-19-18-35-34(26)38;1-2-10-25(11-3-1)37-32-17-9-7-14-28(32)30-21-23(18-19-33(30)37)20-24-22-36-31-16-8-6-13-27(31)26-12-4-5-15-29(26)34(36)35-24;1-4-10-26-23(9-1)25-19-20(13-14-24(25)31-32-17-18-33(26)31)29-15-16-30(35-29)34-27-11-5-2-7-21(27)22-8-3-6-12-28(22)34;31-29(32,33)28(30(34,35)36,39-24-15-7-4-11-20(24)21-12-5-8-16-25(21)39)26-17-37-27-22-13-2-1-9-18(22)19-10-3-6-14-23(19)38(26)27;1-2-32-27-9-5-4-8-23(27)26-19-21(12-14-29(26)32)17-20-11-13-24-25(18-20)22-7-3-6-10-28(22)33-16-15-31-30(24)33;1-5-11-26-20(7-1)21-8-2-6-12-27(21)31(26)18-19-13-14-23-24(17-19)22-9-3-4-10-25(22)30-16-15-29-28(23)30;;;;;;/h3-15,17-21H,2H2,1H3;1-14,16-19,21-22H,20H2;1-13,15-19H;1-12,14-17H;3-12,14-16,18-19H,2,17H2,1H3;1-13,15-17H,18H2;;;;;;/q6*-1;;;;;; |
| InChIKey | CJODMNHWGIGUBZ-UHFFFAOYSA-N |
| XLogP | 46.85 |
| TPSA | 146.27 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 219 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3931.50 |
| LogP ≤ 5 | 46.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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