CID 161176774

C160H252B3Br13FN8O18+2 — CID 161176774

About CID 161176774

CID 161176774 (PubChem CID 161176774) has the molecular formula C160H252B3Br13FN8O18+2 and a molecular weight of 3667.01 g/mol.

Molecular Properties

• Compound Name: CID 161176774
• PubChem CID: 161176774
• Molecular Formula: C160H252B3Br13FN8O18+2
• Molecular Weight: 3667.01 g/mol
• Exact Mass: 3652.87
• IUPAC Name: —
• SMILES: Br.Br.C.C.CCBr.CCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(OCCN(CC)CC)c(C)cc3OCCN(CC)CC)cc21.CCN(CC)CCOc1cc(Br)c(OCCN(CC)CC)cc1Br.CCN(CC)CCOc1cc(Br)c(OCCN(CC)CC)cc1Br.CC[N+](CC)(CC)CCOc1cc(Br)c(OCC[N+](CC)(CC)CC)cc1Br.COc1cc(Br)c(OC)cc1Br.COc1ccc(OC)cc1.F.Oc1cc(Br)c(O)cc1Br.[B].[H][2H]
• InChI: InChI=1S/C45H68N2O2.C31H44B2O4.C22H40Br2N2O2.2C18H30Br2N2O2.C8H8Br2O2.C8H10O2.C6H4Br2O2.C2H5Br.2CH4.B.2BrH.FH.H2/c1-9-15-17-19-25-45(26-20-18-16-10-2)41-31-35(7)21-23-38(41)39-24-22-37(33-42(39)45)40-34-43(48-29-27-46(11-3)12-4)36(8)32-44(40)49-30-28-47(13-5)14-6;1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33;1-7-25(8-2,9-3)13-15-27-21-17-20(24)22(18-19(21)23)28-16-14-26(10-4,11-5)12-6;2*1-5-21(6-2)9-11-23-17-13-16(20)18(14-15(17)19)24-12-10-22(7-3)8-4;1-11-7-3-6(10)8(12-2)4-5(7)9;1-9-7-3-5-8(10-2)6-4-7;7-3-1-5(9)4(8)2-6(3)10;1-2-3;;;;;;;/h21-24,31-34H,9-20,25-30H2,1-8H3;13-16,23-24H,3-12,17-22H2,1-2H3;17-18H,7-16H2,1-6H3;2*13-14H,5-12H2,1-4H3;3-4H,1-2H3;3-6H,1-2H3;1-2,9-10H;2H2,1H3;2*1H4;;4*1H/q;;+2;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;1+1
• InChIKey: XFMOIMSZNJPUED-IAUUKGNJSA-N
• XLogP: 44.21
• TPSA: 207.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 77
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3667.01
LogP ≤ 5	44.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161176774?

The IUPAC name of CID 161176774 (CID 161176774) is not available.

What is the SMILES notation for CID 161176774?

The canonical SMILES for CID 161176774 is Br.Br.C.C.CCBr.CCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(OCCN(CC)CC)c(C)cc3OCCN(CC)CC)cc21.CCN(CC)CCOc1cc(Br)c(OCCN(CC)CC)cc1Br.CCN(CC)CCOc1cc(Br)c(OCCN(CC)CC)cc1Br.CC[N+](CC)(CC)CCOc1cc(Br)c(OCC[N+](CC)(CC)CC)cc1Br.COc1cc(Br)c(OC)cc1Br.COc1ccc(OC)cc1.F.Oc1cc(Br)c(O)cc1Br.[B].[H][2H].

What is the InChIKey of CID 161176774?

The InChIKey is XFMOIMSZNJPUED-IAUUKGNJSA-N. The full InChI is InChI=1S/C45H68N2O2.C31H44B2O4.C22H40Br2N2O2.2C18H30Br2N2O2.C8H8Br2O2.C8H10O2.C6H4Br2O2.C2H5Br.2CH4.B.2BrH.FH.H2/c1-9-15-17-19-25-45(26-20-18-16-10-2)41-31-35(7)21-23-38(41)39-24-22-37(33-42(39)45)40-34-43(48-29-27-46(11-3)12-4)36(8)32-44(40)49-30-28-47(13-5)14-6;1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33;1-7-25(8-2,9-3)13-15-27-21-17-20(24)22(18-19(21)23)28-16-14-26(10-4,11-5)12-6;2*1-5-21(6-2)9-11-23-17-13-16(20)18(14-15(17)19)24-12-10-22(7-3)8-4;1-11-7-3-6(10)8(12-2)4-5(7)9;1-9-7-3-5-8(10-2)6-4-7;7-3-1-5(9)4(8)2-6(3)10;1-2-3;;;;;;;/h21-24,31-34H,9-20,25-30H2,1-8H3;13-16,23-24H,3-12,17-22H2,1-2H3;17-18H,7-16H2,1-6H3;2*13-14H,5-12H2,1-4H3;3-4H,1-2H3;3-6H,1-2H3;1-2,9-10H;2H2,1H3;2*1H4;;4*1H/q;;+2;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;1+1.

What are the key properties of CID 161176774?

CID 161176774 has a molecular weight of 3667.01 g/mol, XLogP of 44.21, 77 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161176774 is sourced from PubChem (CID 161176774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).