CID 160765901

C103H113B3Cl4F4I2N26NaO4S3 — CID 160765901

About CID 160765901

CID 160765901 (PubChem CID 160765901) has the molecular formula C103H113B3Cl4F4I2N26NaO4S3 and a molecular weight of 2402.45 g/mol.

Molecular Properties

• Compound Name: CID 160765901
• PubChem CID: 160765901
• Molecular Formula: C103H113B3Cl4F4I2N26NaO4S3
• Molecular Weight: 2402.45 g/mol
• Exact Mass: 2399.56
• IUPAC Name: —
• SMILES: C.C.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1ncc(I)c3nccn13)CC2.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nccn13)CC2.Clc1ncc(I)c2nccn12.N[C@@H]1c2cc(F)ccc2CC12CCNCC2.Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ccc(F)cc3[C@H]4N)n3ccnc23)c1Cl.Nc1nccc([S-])c1Cl.[B][B][B].[Na+]
• InChI: InChI=1S/C29H31ClFN7O2S.C24H23ClFN7S.C24H27FIN5O2.C13H17FN2.C6H3ClIN3.C5H5ClN2S.2CH4.B3.Na/c1-28(2,3)40-27(39)36-23-19-14-18(31)5-4-17(19)15-29(23)7-11-37(12-8-29)26-35-16-21(25-34-10-13-38(25)26)41-20-6-9-33-24(32)22(20)30;25-19-17(3-6-29-21(19)28)34-18-13-31-23(33-10-7-30-22(18)33)32-8-4-24(5-9-32)12-14-1-2-15(26)11-16(14)20(24)27;1-23(2,3)33-22(32)29-19-17-12-16(25)5-4-15(17)13-24(19)6-9-30(10-7-24)21-28-14-18(26)20-27-8-11-31(20)21;14-10-2-1-9-8-13(3-5-16-6-4-13)12(15)11(9)7-10;7-6-10-3-4(8)5-9-1-2-11(5)6;6-4-3(9)1-2-8-5(4)7;;;1-3-2;/h4-6,9-10,13-14,16,23H,7-8,11-12,15H2,1-3H3,(H2,32,33)(H,36,39);1-3,6-7,10-11,13,20H,4-5,8-9,12,27H2,(H2,28,29);4-5,8,11-12,14,19H,6-7,9-10,13H2,1-3H3,(H,29,32);1-2,7,12,16H,3-6,8,15H2;1-3H;1-2H,(H3,7,8,9);2*1H4;;/q;;;;;;;;;+1/p-1/t23-;20-;19-;12-;;;;;;/m1111....../s1
• InChIKey: FLAFYYIXAQTOGM-SUPKBIAWSA-M
• XLogP: 17.53
• TPSA: 387.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 9
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2402.45
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160765901?

The IUPAC name of CID 160765901 (CID 160765901) is not available.

What is the SMILES notation for CID 160765901?

The canonical SMILES for CID 160765901 is C.C.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1ncc(I)c3nccn13)CC2.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nccn13)CC2.Clc1ncc(I)c2nccn12.N[C@@H]1c2cc(F)ccc2CC12CCNCC2.Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ccc(F)cc3[C@H]4N)n3ccnc23)c1Cl.Nc1nccc([S-])c1Cl.[B][B][B].[Na+].

What is the InChIKey of CID 160765901?

The InChIKey is FLAFYYIXAQTOGM-SUPKBIAWSA-M. The full InChI is InChI=1S/C29H31ClFN7O2S.C24H23ClFN7S.C24H27FIN5O2.C13H17FN2.C6H3ClIN3.C5H5ClN2S.2CH4.B3.Na/c1-28(2,3)40-27(39)36-23-19-14-18(31)5-4-17(19)15-29(23)7-11-37(12-8-29)26-35-16-21(25-34-10-13-38(25)26)41-20-6-9-33-24(32)22(20)30;25-19-17(3-6-29-21(19)28)34-18-13-31-23(33-10-7-30-22(18)33)32-8-4-24(5-9-32)12-14-1-2-15(26)11-16(14)20(24)27;1-23(2,3)33-22(32)29-19-17-12-16(25)5-4-15(17)13-24(19)6-9-30(10-7-24)21-28-14-18(26)20-27-8-11-31(20)21;14-10-2-1-9-8-13(3-5-16-6-4-13)12(15)11(9)7-10;7-6-10-3-4(8)5-9-1-2-11(5)6;6-4-3(9)1-2-8-5(4)7;;;1-3-2;/h4-6,9-10,13-14,16,23H,7-8,11-12,15H2,1-3H3,(H2,32,33)(H,36,39);1-3,6-7,10-11,13,20H,4-5,8-9,12,27H2,(H2,28,29);4-5,8,11-12,14,19H,6-7,9-10,13H2,1-3H3,(H,29,32);1-2,7,12,16H,3-6,8,15H2;1-3H;1-2H,(H3,7,8,9);2*1H4;;/q;;;;;;;;;+1/p-1/t23-;20-;19-;12-;;;;;;/m1111....../s1.

What are the key properties of CID 160765901?

CID 160765901 has a molecular weight of 2402.45 g/mol, XLogP of 17.53, 9 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160765901 is sourced from PubChem (CID 160765901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).