About CID 158260558
CID 158260558 (PubChem CID 158260558) has the molecular formula C143H99N16Pd4S5Si
and a molecular weight of 2655.50 g/mol.
Molecular Properties
| Compound Name | CID 158260558 |
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| PubChem CID | 158260558 |
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| Molecular Formula | C143H99N16Pd4S5Si |
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| Molecular Weight | 2655.50 g/mol |
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| Exact Mass | 2653.28 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C1=NC(=CC=C1)N2C3=CC=CC=C3CCC4=C2N=C(C=C4)C5=CC=CC6=CC=C[C-]=C65)[Si](C7=CC=CC=C7)C8=CC=CC=C8.CN1C=[C-]C(=C1)C2=CSC3=C2N=C4C(=C3)C5=CC=CC=C5N4C6=CC=CC(=N6)C7=CSC8=C7[C-]=CS8.C[N+]1=C[CH-]C2=C(C=CC=C21)C3=NC4=C(CCC5=CC=CC=C5N4C6=CC=CC(=N6)N7C8=CC=CC=C8C9=CC=C[C-]=C97)C=C3.C1CC2=CC=C[C-]=C2C3=C1C=CC(=N3)N(C4=CC=CC=C4)C5=NC6=C(S5)SC=C6N7C=C8C=CC=CC8=[C-]7.[Pd].[Pd+2].[Pd+2].[Pd+2] |
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| InChI | InChI=1S/C43H35N3Si.C39H28N5.C32H20N4S2.C29H16N4S3.4Pd/c1-43(2,47(34-18-5-3-6-19-34)35-20-7-4-8-21-35)40-25-14-26-41(45-40)46-39-24-12-10-16-32(39)27-28-33-29-30-38(44-42(33)46)37-23-13-17-31-15-9-11-22-36(31)37;1-42-25-24-31-28(13-8-17-34(31)42)32-23-22-27-21-20-26-10-2-5-14-33(26)44(39(27)40-32)38-19-9-18-37(41-38)43-35-15-6-3-11-29(35)30-12-4-7-16-36(30)43;1-2-11-25(12-3-1)36(28-17-16-22-15-14-21-8-6-7-13-26(21)29(22)33-28)32-34-30-27(20-37-31(30)38-32)35-18-23-9-4-5-10-24(23)19-35;1-32-11-9-17(14-32)21-15-35-25-13-20-18-5-2-3-7-24(18)33(28(20)31-27(21)25)26-8-4-6-23(30-26)22-16-36-29-19(22)10-12-34-29;;;;/h3-21,23-26,29-30H,27-28H2,1-2H3;2-15,17-19,22-25H,20-21H2,1H3;1-12,16-18,20H,14-15H2;2-8,11-16H,1H3;;;;/q2*-1;2*-2;;3*+2 |
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| InChIKey | AEGPNSWLLCFYHG-UHFFFAOYSA-N |
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| XLogP | — |
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| TPSA | 270.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 26 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 169 |
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| Complexity | 4520 |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 2655.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158260558?
The IUPAC name of CID 158260558 (CID 158260558) is not available.
What is the SMILES notation for CID 158260558?
The canonical SMILES for CID 158260558 is CC(C)(C1=NC(=CC=C1)N2C3=CC=CC=C3CCC4=C2N=C(C=C4)C5=CC=CC6=CC=C[C-]=C65)[Si](C7=CC=CC=C7)C8=CC=CC=C8.CN1C=[C-]C(=C1)C2=CSC3=C2N=C4C(=C3)C5=CC=CC=C5N4C6=CC=CC(=N6)C7=CSC8=C7[C-]=CS8.C[N+]1=C[CH-]C2=C(C=CC=C21)C3=NC4=C(CCC5=CC=CC=C5N4C6=CC=CC(=N6)N7C8=CC=CC=C8C9=CC=C[C-]=C97)C=C3.C1CC2=CC=C[C-]=C2C3=C1C=CC(=N3)N(C4=CC=CC=C4)C5=NC6=C(S5)SC=C6N7C=C8C=CC=CC8=[C-]7.[Pd].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of CID 158260558?
The InChIKey is AEGPNSWLLCFYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N3Si.C39H28N5.C32H20N4S2.C29H16N4S3.4Pd/c1-43(2,47(34-18-5-3-6-19-34)35-20-7-4-8-21-35)40-25-14-26-41(45-40)46-39-24-12-10-16-32(39)27-28-33-29-30-38(44-42(33)46)37-23-13-17-31-15-9-11-22-36(31)37;1-42-25-24-31-28(13-8-17-34(31)42)32-23-22-27-21-20-26-10-2-5-14-33(26)44(39(27)40-32)38-19-9-18-37(41-38)43-35-15-6-3-11-29(35)30-12-4-7-16-36(30)43;1-2-11-25(12-3-1)36(28-17-16-22-15-14-21-8-6-7-13-26(21)29(22)33-28)32-34-30-27(20-37-31(30)38-32)35-18-23-9-4-5-10-24(23)19-35;1-32-11-9-17(14-32)21-15-35-25-13-20-18-5-2-3-7-24(18)33(28(20)31-27(21)25)26-8-4-6-23(30-26)22-16-36-29-19(22)10-12-34-29;;;;/h3-21,23-26,29-30H,27-28H2,1-2H3;2-15,17-19,22-25H,20-21H2,1H3;1-12,16-18,20H,14-15H2;2-8,11-16H,1H3;;;;/q2*-1;2*-2;;3*+2.
What are the key properties of CID 158260558?
CID 158260558 has a molecular weight of 2655.50 g/mol, XLogP of not available, 3 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158260558 is sourced from PubChem (CID 158260558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).