CID 159961983

C80H119BNaO12S67Si2 — CID 159961983

About CID 159961983

CID 159961983 (PubChem CID 159961983) has the molecular formula C80H119BNaO12S67Si2 and a molecular weight of 3511.28 g/mol.

Molecular Properties

• Compound Name: CID 159961983
• PubChem CID: 159961983
• Molecular Formula: C80H119BNaO12S67Si2
• Molecular Weight: 3511.28 g/mol
• Exact Mass: 3503.95
• IUPAC Name: —
• SMILES: CC[C@]1(C)C[C@@H](OC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1OCOC.CC[C@]1(C)C[C@@H](OC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)C3C(O)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1OCOC.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[B].[H-].[Na+]
• InChI: InChI=1S/C40H60O6Si.C40H58O6Si.B.Na.S34.S33.H/c2*1-10-38(7)25-33(39(8)28(2)21-23-40(24-22-32(41)35(39)40)29(3)36(38)44-27-43-9)46-34(42)26-45-47(37(4,5)6,30-17-13-11-14-18-30)31-19-15-12-16-20-31;;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h11-20,28-29,32-33,35-36,41H,10,21-27H2,1-9H3;11-20,28-29,33,35-36H,10,21-27H2,1-9H3;;;;;/q;;;+1;;;-1/t28-,29+,32?,33-,35?,36?,38-,39+,40+;28-,29+,33-,35?,36?,38-,39+,40+;;;;;/m11...../s1
• InChIKey: MUTCZUMCJLBIGY-QVRCASIBSA-N
• XLogP: 11.01
• TPSA: 145.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3511.28
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159961983?

The IUPAC name of CID 159961983 (CID 159961983) is not available.

What is the SMILES notation for CID 159961983?

The canonical SMILES for CID 159961983 is CC[C@]1(C)C[C@@H](OC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1OCOC.CC[C@]1(C)C[C@@H](OC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)C3C(O)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1OCOC.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[B].[H-].[Na+].

What is the InChIKey of CID 159961983?

The InChIKey is MUTCZUMCJLBIGY-QVRCASIBSA-N. The full InChI is InChI=1S/C40H60O6Si.C40H58O6Si.B.Na.S34.S33.H/c2*1-10-38(7)25-33(39(8)28(2)21-23-40(24-22-32(41)35(39)40)29(3)36(38)44-27-43-9)46-34(42)26-45-47(37(4,5)6,30-17-13-11-14-18-30)31-19-15-12-16-20-31;;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h11-20,28-29,32-33,35-36,41H,10,21-27H2,1-9H3;11-20,28-29,33,35-36H,10,21-27H2,1-9H3;;;;;/q;;;+1;;;-1/t28-,29+,32?,33-,35?,36?,38-,39+,40+;28-,29+,33-,35?,36?,38-,39+,40+;;;;;/m11...../s1.

What are the key properties of CID 159961983?

CID 159961983 has a molecular weight of 3511.28 g/mol, XLogP of 11.01, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159961983 is sourced from PubChem (CID 159961983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).