About CID 157141096
CID 157141096 (PubChem CID 157141096) has the molecular formula C163H120AlIr2N10OS2-2
and a molecular weight of 2710.37 g/mol.
Molecular Properties
| Compound Name | CID 157141096 |
|---|
| PubChem CID | 157141096 |
|---|
| Molecular Formula | C163H120AlIr2N10OS2-2 |
|---|
| Molecular Weight | 2710.37 g/mol |
|---|
| Exact Mass | 2709.82 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1.[AlH]Oc1cccc2cccnc12.[Ir].[Ir].c1cc(-c2cccc(-n3c4ccccc4c4cccnc43)c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1 |
|---|
| InChI | InChI=1S/C44H32N2.C36H22N2S.C35H22N2S.C27H27N2.C12H10N.C9H7NO.Al.2Ir.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-31-25(9-1)26-10-2-6-14-32(26)37(31)23-17-19-35-29(21-23)30-22-24(18-20-36(30)39-35)38-33-15-7-3-11-27(33)28-12-4-8-16-34(28)38;1-3-18-32-28(13-1)31-17-8-20-36-35(31)37(32)26-12-6-10-24(22-26)23-9-5-11-25(21-23)27-15-7-16-30-29-14-2-4-19-33(29)38-34(27)30;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;/h1-32H;1-22H;1-22H;5-13,15-20H,1-4H3;2-7,9H,1H3;1-6,11H;;;;/q;;;2*-1;;+1;;;/p-1 |
|---|
| InChIKey | ONMCSYOAEUKSJX-UHFFFAOYSA-M |
|---|
| XLogP | 44.26 |
|---|
| TPSA | 86.99 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 13 |
|---|
| Rotatable Bonds | 19 |
|---|
| Heavy Atoms | 179 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2710.37 |
| LogP ≤ 5 | 44.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze CID 157141096 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 157141096?
The IUPAC name of CID 157141096 (CID 157141096) is not available.
What is the SMILES notation for CID 157141096?
The canonical SMILES for CID 157141096 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1.[AlH]Oc1cccc2cccnc12.[Ir].[Ir].c1cc(-c2cccc(-n3c4ccccc4c4cccnc43)c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1.
What is the InChIKey of CID 157141096?
The InChIKey is ONMCSYOAEUKSJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H32N2.C36H22N2S.C35H22N2S.C27H27N2.C12H10N.C9H7NO.Al.2Ir.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-31-25(9-1)26-10-2-6-14-32(26)37(31)23-17-19-35-29(21-23)30-22-24(18-20-36(30)39-35)38-33-15-7-3-11-27(33)28-12-4-8-16-34(28)38;1-3-18-32-28(13-1)31-17-8-20-36-35(31)37(32)26-12-6-10-24(22-26)23-9-5-11-25(21-23)27-15-7-16-30-29-14-2-4-19-33(29)38-34(27)30;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;/h1-32H;1-22H;1-22H;5-13,15-20H,1-4H3;2-7,9H,1H3;1-6,11H;;;;/q;;;2*-1;;+1;;;/p-1.
What are the key properties of CID 157141096?
CID 157141096 has a molecular weight of 2710.37 g/mol, XLogP of 44.26, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157141096 is sourced from PubChem (CID 157141096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).