CID 165038859

C110H151BBr2ClF6N23NaO4Si3 — CID 165038859

About CID 165038859

CID 165038859 (PubChem CID 165038859) has the molecular formula C110H151BBr2ClF6N23NaO4Si3 and a molecular weight of 2286.88 g/mol.

Molecular Properties

• Compound Name: CID 165038859
• PubChem CID: 165038859
• Molecular Formula: C110H151BBr2ClF6N23NaO4Si3
• Molecular Weight: 2286.88 g/mol
• Exact Mass: 2282.96
• IUPAC Name: —
• SMILES: BrCc1ccccc1.C.C.C.C.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.C[Si](C)(C)CCOCn1ccc2c(N3CCc4cc[nH]c4C3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(N3CCc4ccn(C(=O)NCCC(F)(F)F)c4C3)ncnc21.NCCC(F)(F)F.[B].[Br-].[H-].[Na+].c1cc2c([nH]1)CNCC2.c1cc2cc[nH]c2cn1.c1ccc(CN2CCc3cc[nH]c3C2)cc1.c1ccc(C[n+]2ccc3cc[nH]c3c2)cc1
• InChI: InChI=1S/C23H31F3N6O2Si.C19H27N5OSi.C14H16N2.C14H12N2.C12H18ClN3OSi.C7H7Br.C7H10N2.C7H6N2.C3H6F3N.4CH4.B.BrH.Na.H/c1-35(2,3)13-12-34-16-31-10-6-18-20(28-15-29-21(18)31)30-9-4-17-5-11-32(19(17)14-30)22(33)27-8-7-23(24,25)26;1-26(2,3)11-10-25-14-24-9-6-16-18(21-13-22-19(16)24)23-8-5-15-4-7-20-17(15)12-23;2*1-2-4-12(5-3-1)10-16-9-7-13-6-8-15-14(13)11-16;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;8-6-7-4-2-1-3-5-7;2*1-3-8-5-7-6(1)2-4-9-7;4-3(5,6)1-2-7;;;;;;;;/h5-6,10-11,15H,4,7-9,12-14,16H2,1-3H3,(H,27,33);4,6-7,9,13,20H,5,8,10-12,14H2,1-3H3;1-6,8,15H,7,9-11H2;1-9,11H,10H2;4-5,8H,6-7,9H2,1-3H3;1-5H,6H2;2,4,8-9H,1,3,5H2;1-5,9H;1-2,7H2;4*1H4;;1H;;/q;;;;;;;;;;;;;;;+1;-1
• InChIKey: HNWYLEVACQSLQQ-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 297.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2286.88
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165038859?

The IUPAC name of CID 165038859 (CID 165038859) is not available.

What is the SMILES notation for CID 165038859?

The canonical SMILES for CID 165038859 is BrCc1ccccc1.C.C.C.C.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.C[Si](C)(C)CCOCn1ccc2c(N3CCc4cc[nH]c4C3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(N3CCc4ccn(C(=O)NCCC(F)(F)F)c4C3)ncnc21.NCCC(F)(F)F.[B].[Br-].[H-].[Na+].c1cc2c([nH]1)CNCC2.c1cc2cc[nH]c2cn1.c1ccc(CN2CCc3cc[nH]c3C2)cc1.c1ccc(C[n+]2ccc3cc[nH]c3c2)cc1.

What is the InChIKey of CID 165038859?

The InChIKey is HNWYLEVACQSLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6O2Si.C19H27N5OSi.C14H16N2.C14H12N2.C12H18ClN3OSi.C7H7Br.C7H10N2.C7H6N2.C3H6F3N.4CH4.B.BrH.Na.H/c1-35(2,3)13-12-34-16-31-10-6-18-20(28-15-29-21(18)31)30-9-4-17-5-11-32(19(17)14-30)22(33)27-8-7-23(24,25)26;1-26(2,3)11-10-25-14-24-9-6-16-18(21-13-22-19(16)24)23-8-5-15-4-7-20-17(15)12-23;2*1-2-4-12(5-3-1)10-16-9-7-13-6-8-15-14(13)11-16;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;8-6-7-4-2-1-3-5-7;2*1-3-8-5-7-6(1)2-4-9-7;4-3(5,6)1-2-7;;;;;;;;/h5-6,10-11,15H,4,7-9,12-14,16H2,1-3H3,(H,27,33);4,6-7,9,13,20H,5,8,10-12,14H2,1-3H3;1-6,8,15H,7,9-11H2;1-9,11H,10H2;4-5,8H,6-7,9H2,1-3H3;1-5H,6H2;2,4,8-9H,1,3,5H2;1-5,9H;1-2,7H2;4*1H4;;1H;;/q;;;;;;;;;;;;;;;+1;-1.

What are the key properties of CID 165038859?

CID 165038859 has a molecular weight of 2286.88 g/mol, XLogP of 18.71, 25 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165038859 is sourced from PubChem (CID 165038859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).