About CID 159243470
CID 159243470 (PubChem CID 159243470) has the molecular formula C186H132F6Ir4N18O3
and a molecular weight of 3550.08 g/mol.
Molecular Properties
| Compound Name | CID 159243470 |
|---|
| PubChem CID | 159243470 |
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| Molecular Formula | C186H132F6Ir4N18O3 |
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| Molecular Weight | 3550.08 g/mol |
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| Exact Mass | 3550.92 |
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| IUPAC Name | — |
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| SMILES | Cc1cc2[c-]c(c1)C(c1ccccn1)c1[c-]c(cc(C(F)(F)F)c1)C(c1ccccn1)c1[c-]c(cc(C(F)(F)F)c1)C2c1ccccn1.[C-]#[N+]c1cc2[c-]c(c1)C(c1cc(C(C)(C)C)ccn1)c1[c-]c(cc(C#N)c1)C(c1cc(C(C)(C)C)ccn1)c1[c-]c(cc(C#N)c1)C2c1cc(C(C)(C)C)ccn1.[C-]#[N+]c1cc2[c-]c(c1)C(c1cc(OC)ccn1)c1[c-]c(cc(C#N)c1)C(c1cc(OC)ccn1)c1[c-]c(cc(C#N)c1)C2c1cc(OC)ccn1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1c2cc(-c3ccccc3)cc1C(c1ccccn1)c1[c-]c(cc(-c3ccccc3)c1)C(c1ccccn1)c1[c-]c(cc(-c3ccccc3)c1)C2c1ccccn1 |
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| InChI | InChI=1S/C54H36N3.C51H45N6.C42H27N6O3.C39H24F6N3.4Ir/c1-4-16-37(17-5-1)40-28-43-34-44(29-40)53(50-23-11-14-26-56-50)46-31-42(39-20-8-3-9-21-39)33-48(36-46)54(51-24-12-15-27-57-51)47-32-41(38-18-6-2-7-19-38)30-45(35-47)52(43)49-22-10-13-25-55-49;1-49(2,3)39-11-14-55-43(26-39)46-33-17-31(29-52)19-35(21-33)47(44-27-40(12-15-56-44)50(4,5)6)37-23-38(25-42(24-37)54-10)48(36-20-32(30-53)18-34(46)22-36)45-28-41(13-16-57-45)51(7,8)9;1-45-33-18-31-17-32(19-33)42(39-22-36(51-4)7-10-48-39)30-14-26(24-44)12-28(16-30)40(37-20-34(49-2)5-8-46-37)27-11-25(23-43)13-29(15-27)41(31)38-21-35(50-3)6-9-47-38;1-23-14-24-16-25(15-23)36(33-9-3-6-12-47-33)27-18-29(22-31(20-27)39(43,44)45)37(34-10-4-7-13-48-34)28-17-26(19-30(21-28)38(40,41)42)35(24)32-8-2-5-11-46-32;;;;/h1-33,52-54H;11-20,24-28,46-48H,1-9H3;5-14,18-22,40-42H,2-4H3;2-15,19-22,35-37H,1H3;;;;/q4*-3;4*+3 |
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| InChIKey | QBSBJEKFUKTZSB-UHFFFAOYSA-N |
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| XLogP | 40.35 |
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| TPSA | 286.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 19 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 217 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3550.08 |
| LogP ≤ 5 | 40.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159243470?
The IUPAC name of CID 159243470 (CID 159243470) is not available.
What is the SMILES notation for CID 159243470?
The canonical SMILES for CID 159243470 is Cc1cc2[c-]c(c1)C(c1ccccn1)c1[c-]c(cc(C(F)(F)F)c1)C(c1ccccn1)c1[c-]c(cc(C(F)(F)F)c1)C2c1ccccn1.[C-]#[N+]c1cc2[c-]c(c1)C(c1cc(C(C)(C)C)ccn1)c1[c-]c(cc(C#N)c1)C(c1cc(C(C)(C)C)ccn1)c1[c-]c(cc(C#N)c1)C2c1cc(C(C)(C)C)ccn1.[C-]#[N+]c1cc2[c-]c(c1)C(c1cc(OC)ccn1)c1[c-]c(cc(C#N)c1)C(c1cc(OC)ccn1)c1[c-]c(cc(C#N)c1)C2c1cc(OC)ccn1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1c2cc(-c3ccccc3)cc1C(c1ccccn1)c1[c-]c(cc(-c3ccccc3)c1)C(c1ccccn1)c1[c-]c(cc(-c3ccccc3)c1)C2c1ccccn1.
What is the InChIKey of CID 159243470?
The InChIKey is QBSBJEKFUKTZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N3.C51H45N6.C42H27N6O3.C39H24F6N3.4Ir/c1-4-16-37(17-5-1)40-28-43-34-44(29-40)53(50-23-11-14-26-56-50)46-31-42(39-20-8-3-9-21-39)33-48(36-46)54(51-24-12-15-27-57-51)47-32-41(38-18-6-2-7-19-38)30-45(35-47)52(43)49-22-10-13-25-55-49;1-49(2,3)39-11-14-55-43(26-39)46-33-17-31(29-52)19-35(21-33)47(44-27-40(12-15-56-44)50(4,5)6)37-23-38(25-42(24-37)54-10)48(36-20-32(30-53)18-34(46)22-36)45-28-41(13-16-57-45)51(7,8)9;1-45-33-18-31-17-32(19-33)42(39-22-36(51-4)7-10-48-39)30-14-26(24-44)12-28(16-30)40(37-20-34(49-2)5-8-46-37)27-11-25(23-43)13-29(15-27)41(31)38-21-35(50-3)6-9-47-38;1-23-14-24-16-25(15-23)36(33-9-3-6-12-47-33)27-18-29(22-31(20-27)39(43,44)45)37(34-10-4-7-13-48-34)28-17-26(19-30(21-28)38(40,41)42)35(24)32-8-2-5-11-46-32;;;;/h1-33,52-54H;11-20,24-28,46-48H,1-9H3;5-14,18-22,40-42H,2-4H3;2-15,19-22,35-37H,1H3;;;;/q4*-3;4*+3.
What are the key properties of CID 159243470?
CID 159243470 has a molecular weight of 3550.08 g/mol, XLogP of 40.35, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159243470 is sourced from PubChem (CID 159243470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).