About CID 158323343
CID 158323343 (PubChem CID 158323343) has the molecular formula C123H114Ir3N15
and a molecular weight of 2379.02 g/mol.
Molecular Properties
| Compound Name | CID 158323343 |
|---|
| PubChem CID | 158323343 |
|---|
| Molecular Formula | C123H114Ir3N15 |
|---|
| Molecular Weight | 2379.02 g/mol |
|---|
| Exact Mass | 2379.83 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4cccnc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4ccncc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4cnccc4cc3c2n1C.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] |
|---|
| InChI | InChI=1S/3C31H28N3.3C10H10N2.3Ir/c1-18(2)21-13-8-14-22(19(3)4)28(21)31-33-29-24-12-7-6-11-23(24)25-16-20-10-9-15-32-27(20)17-26(25)30(29)34(31)5;1-18(2)22-11-8-12-23(19(3)4)28(22)31-33-29-25-10-7-6-9-24(25)26-16-21-17-32-14-13-20(21)15-27(26)30(29)34(31)5;1-18(2)22-11-8-12-23(19(3)4)28(22)31-33-29-25-10-7-6-9-24(25)26-15-20-13-14-32-17-21(20)16-27(26)30(29)34(31)5;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h6-11,13-19H,1-5H3;2*6-9,11-19H,1-5H3;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3 |
|---|
| InChIKey | BADLIABQIDQJRO-UHFFFAOYSA-N |
|---|
| XLogP | 29.91 |
|---|
| TPSA | 111.57 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 15 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 141 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2379.02 |
| LogP ≤ 5 | 29.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
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'} |
|---|
Analyze CID 158323343 with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of CID 158323343?
The IUPAC name of CID 158323343 (CID 158323343) is not available.
What is the SMILES notation for CID 158323343?
The canonical SMILES for CID 158323343 is CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4cccnc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4ccncc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4cnccc4cc3c2n1C.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].
What is the InChIKey of CID 158323343?
The InChIKey is BADLIABQIDQJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C31H28N3.3C10H10N2.3Ir/c1-18(2)21-13-8-14-22(19(3)4)28(21)31-33-29-24-12-7-6-11-23(24)25-16-20-10-9-15-32-27(20)17-26(25)30(29)34(31)5;1-18(2)22-11-8-12-23(19(3)4)28(22)31-33-29-25-10-7-6-9-24(25)26-16-21-17-32-14-13-20(21)15-27(26)30(29)34(31)5;1-18(2)22-11-8-12-23(19(3)4)28(22)31-33-29-25-10-7-6-9-24(25)26-15-20-13-14-32-17-21(20)16-27(26)30(29)34(31)5;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h6-11,13-19H,1-5H3;2*6-9,11-19H,1-5H3;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3.
What are the key properties of CID 158323343?
CID 158323343 has a molecular weight of 2379.02 g/mol, XLogP of 29.91, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158323343 is sourced from PubChem (CID 158323343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).