CID 159280916

C118H147BBrCl2F18KN14O22PSSi3 — CID 159280916

About CID 159280916

CID 159280916 (PubChem CID 159280916) has the molecular formula C118H147BBrCl2F18KN14O22PSSi3 and a molecular weight of 2803.53 g/mol.

Molecular Properties

• Compound Name: CID 159280916
• PubChem CID: 159280916
• Molecular Formula: C118H147BBrCl2F18KN14O22PSSi3
• Molecular Weight: 2803.53 g/mol
• Exact Mass: 2799.76
• IUPAC Name: —
• SMILES: C.C.CC(C)(C)[O-].COc1cc(Br)c(N)cc1OC(F)(F)F.COc1cc(C#C[Si](C)(C)C)c(N)cc1OC(F)(F)F.COc1cc(NC(C(=O)N2CCc3cc(OC)c(OC(F)(F)F)cc32)c2ccc(Cl)cc2OCCO[Si](C)(C)C(C)(C)C)cc(-n2cncn2)c1.COc1cc(NC(C(=O)O)c2ccc(Cl)cc2OCCO[Si](C)(C)C(C)(C)C)cc(-n2cncn2)c1.COc1cc2c(cc1OC(F)(F)F)CC=C2.COc1cc2c(cc1OC(F)(F)F)CCC2.COc1ccc(N)cc1OC(F)(F)F.[B]=NS.[H]/P=N/C.[K+]
• InChI: InChI=1S/C35H41ClF3N5O6Si.C25H33ClN4O5Si.C13H16F3NO2Si.C11H11F3O2.C11H9F3O2.C8H7BrF3NO2.C8H8F3NO2.C4H9O.CH4NP.2CH4.BHNS.K/c1-34(2,3)51(6,7)49-13-12-48-29-15-23(36)8-9-27(29)32(42-24-16-25(18-26(17-24)46-4)44-21-40-20-41-44)33(45)43-11-10-22-14-30(47-5)31(19-28(22)43)50-35(37,38)39;1-25(2,3)36(5,6)35-10-9-34-22-11-17(26)7-8-21(22)23(24(31)32)29-18-12-19(14-20(13-18)33-4)30-16-27-15-28-30;1-18-11-7-9(5-6-20(2,3)4)10(17)8-12(11)19-13(14,15)16;2*1-15-9-5-7-3-2-4-8(7)6-10(9)16-11(12,13)14;1-14-6-2-4(9)5(13)3-7(6)15-8(10,11)12;1-13-6-3-2-5(12)4-7(6)14-8(9,10)11;1-4(2,3)5;1-2-3;;;1-2-3;/h8-9,14-21,32,42H,10-13H2,1-7H3;7-8,11-16,23,29H,9-10H2,1-6H3,(H,31,32);7-8H,17H2,1-4H3;5-6H,2-4H2,1H3;2-3,5-6H,4H2,1H3;2-3H,13H2,1H3;2-4H,12H2,1H3;1-3H3;3H,1H3;2*1H4;3H;/q;;;;;;;-1;;;;;+1
• InChIKey: NJZQOUAQTWHXJJ-UHFFFAOYSA-N
• XLogP: 27.86
• TPSA: 435.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2803.53
LogP ≤ 5	27.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159280916?

The IUPAC name of CID 159280916 (CID 159280916) is not available.

What is the SMILES notation for CID 159280916?

The canonical SMILES for CID 159280916 is C.C.CC(C)(C)[O-].COc1cc(Br)c(N)cc1OC(F)(F)F.COc1cc(C#C[Si](C)(C)C)c(N)cc1OC(F)(F)F.COc1cc(NC(C(=O)N2CCc3cc(OC)c(OC(F)(F)F)cc32)c2ccc(Cl)cc2OCCO[Si](C)(C)C(C)(C)C)cc(-n2cncn2)c1.COc1cc(NC(C(=O)O)c2ccc(Cl)cc2OCCO[Si](C)(C)C(C)(C)C)cc(-n2cncn2)c1.COc1cc2c(cc1OC(F)(F)F)CC=C2.COc1cc2c(cc1OC(F)(F)F)CCC2.COc1ccc(N)cc1OC(F)(F)F.[B]=NS.[H]/P=N/C.[K+].

What is the InChIKey of CID 159280916?

The InChIKey is NJZQOUAQTWHXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClF3N5O6Si.C25H33ClN4O5Si.C13H16F3NO2Si.C11H11F3O2.C11H9F3O2.C8H7BrF3NO2.C8H8F3NO2.C4H9O.CH4NP.2CH4.BHNS.K/c1-34(2,3)51(6,7)49-13-12-48-29-15-23(36)8-9-27(29)32(42-24-16-25(18-26(17-24)46-4)44-21-40-20-41-44)33(45)43-11-10-22-14-30(47-5)31(19-28(22)43)50-35(37,38)39;1-25(2,3)36(5,6)35-10-9-34-22-11-17(26)7-8-21(22)23(24(31)32)29-18-12-19(14-20(13-18)33-4)30-16-27-15-28-30;1-18-11-7-9(5-6-20(2,3)4)10(17)8-12(11)19-13(14,15)16;2*1-15-9-5-7-3-2-4-8(7)6-10(9)16-11(12,13)14;1-14-6-2-4(9)5(13)3-7(6)15-8(10,11)12;1-13-6-3-2-5(12)4-7(6)14-8(9,10)11;1-4(2,3)5;1-2-3;;;1-2-3;/h8-9,14-21,32,42H,10-13H2,1-7H3;7-8,11-16,23,29H,9-10H2,1-6H3,(H,31,32);7-8H,17H2,1-4H3;5-6H,2-4H2,1H3;2-3,5-6H,4H2,1H3;2-3H,13H2,1H3;2-4H,12H2,1H3;1-3H3;3H,1H3;2*1H4;3H;/q;;;;;;;-1;;;;;+1.

What are the key properties of CID 159280916?

CID 159280916 has a molecular weight of 2803.53 g/mol, XLogP of 27.86, 34 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159280916 is sourced from PubChem (CID 159280916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).