CID 160980256

C88H185B5Br3K2N3O20PS6Si15 — CID 160980256

About CID 160980256

CID 160980256 (PubChem CID 160980256) has the molecular formula C88H185B5Br3K2N3O20PS6Si15 and a molecular weight of 2622.08 g/mol.

Molecular Properties

• Compound Name: CID 160980256
• PubChem CID: 160980256
• Molecular Formula: C88H185B5Br3K2N3O20PS6Si15
• Molecular Weight: 2622.08 g/mol
• Exact Mass: 2616.54
• IUPAC Name: —
• SMILES: C.CB=S.CC#N.CC#N.CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCO.CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOC(=O)c1ccc(CBr)cc1.CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOC(=O)c1ccc(CSC(=S)OCC)cc1.CCOC(=S)S.O=C(Br)c1ccc(CBr)cc1.P/B=N/S.[B][B][B].[CH3-].[H-].[K+].[K+]
• InChI: InChI=1S/C28H56O7S2Si5.C25H51BrO6Si5.C17H46O5Si5.C8H6Br2O.C3H6OS2.2C2H3N.CH3BS.CH4.CH3.B3.BH3NPS.2K.H/c1-13-15-22-38(3,4)32-40(7,8)34-42(11,12)35-41(9,10)33-39(5,6)23-16-21-31-27(29)26-19-17-25(18-20-26)24-37-28(36)30-14-2;1-12-13-20-33(2,3)29-35(6,7)31-37(10,11)32-36(8,9)30-34(4,5)21-14-19-28-25(27)24-17-15-23(22-26)16-18-24;1-12-13-16-23(2,3)19-25(6,7)21-27(10,11)22-26(8,9)20-24(4,5)17-14-15-18;9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-3(5)6;3*1-2-3;;;1-3-2;3-1-2-4;;;/h17-20H,13-16,21-24H2,1-12H3;15-18H,12-14,19-22H2,1-11H3;18H,12-17H2,1-11H3;1-4H,5H2;2H2,1H3,(H,5,6);3*1H3;1H4;1H3;;4H,3H2;;;/q;;;;;;;;;-1;;;2*+1;-1
• InChIKey: WRYFCFSYHWSLTI-UHFFFAOYSA-N
• XLogP: 24.27
• TPSA: 279.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 53
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2622.08
LogP ≤ 5	24.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160980256?

The IUPAC name of CID 160980256 (CID 160980256) is not available.

What is the SMILES notation for CID 160980256?

The canonical SMILES for CID 160980256 is C.CB=S.CC#N.CC#N.CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCO.CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOC(=O)c1ccc(CBr)cc1.CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOC(=O)c1ccc(CSC(=S)OCC)cc1.CCOC(=S)S.O=C(Br)c1ccc(CBr)cc1.P/B=N/S.[B][B][B].[CH3-].[H-].[K+].[K+].

What is the InChIKey of CID 160980256?

The InChIKey is WRYFCFSYHWSLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O7S2Si5.C25H51BrO6Si5.C17H46O5Si5.C8H6Br2O.C3H6OS2.2C2H3N.CH3BS.CH4.CH3.B3.BH3NPS.2K.H/c1-13-15-22-38(3,4)32-40(7,8)34-42(11,12)35-41(9,10)33-39(5,6)23-16-21-31-27(29)26-19-17-25(18-20-26)24-37-28(36)30-14-2;1-12-13-20-33(2,3)29-35(6,7)31-37(10,11)32-36(8,9)30-34(4,5)21-14-19-28-25(27)24-17-15-23(22-26)16-18-24;1-12-13-16-23(2,3)19-25(6,7)21-27(10,11)22-26(8,9)20-24(4,5)17-14-15-18;9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-3(5)6;3*1-2-3;;;1-3-2;3-1-2-4;;;/h17-20H,13-16,21-24H2,1-12H3;15-18H,12-14,19-22H2,1-11H3;18H,12-17H2,1-11H3;1-4H,5H2;2H2,1H3,(H,5,6);3*1H3;1H4;1H3;;4H,3H2;;;/q;;;;;;;;;-1;;;2*+1;-1.

What are the key properties of CID 160980256?

CID 160980256 has a molecular weight of 2622.08 g/mol, XLogP of 24.27, 53 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160980256 is sourced from PubChem (CID 160980256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).