About CID 161328919
CID 161328919 (PubChem CID 161328919) has the molecular formula C180H156Ir4N16
and a molecular weight of 3312.21 g/mol.
Molecular Properties
| Compound Name | CID 161328919 |
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| PubChem CID | 161328919 |
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| Molecular Formula | C180H156Ir4N16 |
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| Molecular Weight | 3312.21 g/mol |
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| Exact Mass | 3313.12 |
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| IUPAC Name | — |
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| SMILES | CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1ccc3c4ccccc4ccc3c12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1ccc3ccc4ccccc4c3c12.CC(C)c1cccc(C(C)C)c1-c1cn2c3cc4c(ccc5ccccc54)cc3c3ccc[c-]c3c2n1.CC(C)c1cccc(C(C)C)c1-c1cn2c3ccc4c5ccccc5ccc4c3c3ccc[c-]c3c2n1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3] |
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| InChI | InChI=1S/4C35H29N2.4C10H10N2.4Ir/c1-21(2)25-14-9-15-26(22(3)4)34(25)32-20-37-33-19-30-24(17-16-23-10-5-6-11-27(23)30)18-31(33)28-12-7-8-13-29(28)35(37)36-32;1-21(2)25-14-9-15-26(22(3)4)33(25)31-20-37-34-29(28-12-7-8-13-30(28)35(37)36-31)19-18-24-17-16-23-10-5-6-11-27(23)32(24)34;1-21(2)24-14-9-15-25(22(3)4)33(24)31-20-37-32-19-18-27-26-11-6-5-10-23(26)16-17-29(27)34(32)28-12-7-8-13-30(28)35(37)36-31;1-21(2)24-14-9-15-25(22(3)4)33(24)32-20-37-34-29-17-16-23-10-5-6-11-26(23)28(29)18-19-30(34)27-12-7-8-13-31(27)35(37)36-32;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h4*5-12,14-22H,1-4H3;4*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3 |
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| InChIKey | SYUQIOAGGNSDTJ-UHFFFAOYSA-N |
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| XLogP | 45.95 |
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| TPSA | 95.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 200 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3312.21 |
| LogP ≤ 5 | 45.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 161328919?
The IUPAC name of CID 161328919 (CID 161328919) is not available.
What is the SMILES notation for CID 161328919?
The canonical SMILES for CID 161328919 is CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1ccc3c4ccccc4ccc3c12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1ccc3ccc4ccccc4c3c12.CC(C)c1cccc(C(C)C)c1-c1cn2c3cc4c(ccc5ccccc54)cc3c3ccc[c-]c3c2n1.CC(C)c1cccc(C(C)C)c1-c1cn2c3ccc4c5ccccc5ccc4c3c3ccc[c-]c3c2n1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 161328919?
The InChIKey is SYUQIOAGGNSDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C35H29N2.4C10H10N2.4Ir/c1-21(2)25-14-9-15-26(22(3)4)34(25)32-20-37-33-19-30-24(17-16-23-10-5-6-11-27(23)30)18-31(33)28-12-7-8-13-29(28)35(37)36-32;1-21(2)25-14-9-15-26(22(3)4)33(25)31-20-37-34-29(28-12-7-8-13-30(28)35(37)36-31)19-18-24-17-16-23-10-5-6-11-27(23)32(24)34;1-21(2)24-14-9-15-25(22(3)4)33(24)31-20-37-32-19-18-27-26-11-6-5-10-23(26)16-17-29(27)34(32)28-12-7-8-13-30(28)35(37)36-31;1-21(2)24-14-9-15-25(22(3)4)33(24)32-20-37-34-29-17-16-23-10-5-6-11-26(23)28(29)18-19-30(34)27-12-7-8-13-31(27)35(37)36-32;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h4*5-12,14-22H,1-4H3;4*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3.
What are the key properties of CID 161328919?
CID 161328919 has a molecular weight of 3312.21 g/mol, XLogP of 45.95, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161328919 is sourced from PubChem (CID 161328919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).