CID 162081587

C75H68Br3F8N75O5 — CID 162081587

About CID 162081587

CID 162081587 (PubChem CID 162081587) has the molecular formula C75H68Br3F8N75O5 and a molecular weight of 2491.58 g/mol.

Molecular Properties

• Compound Name: CID 162081587
• PubChem CID: 162081587
• Molecular Formula: C75H68Br3F8N75O5
• Molecular Weight: 2491.58 g/mol
• Exact Mass: 2487.48
• IUPAC Name: —
• SMILES: C.C.CC(C)(C)OC(=O)Nc1cn2nc(C(F)(F)c3nnc4ccc(Br)cn34)ccc2n1.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cn1.Nc1cn2nc(C(F)(F)c3nnc4ccc(Br)cn34)ccc2n1.O=C(C1CC1)N(C(=O)C1CC1)c1cn2nc(C(F)(F)c3nnc4ccc(Br)cn34)ccc2n1.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N
• InChI: InChI=1S/C21H16BrF2N7O2.C21H17F2N9O.C18H16BrF2N7O2.C13H8BrF2N7.2CH4.H3N45/c22-13-5-7-16-26-27-20(29(16)9-13)21(23,24)14-6-8-15-25-17(10-30(15)28-14)31(18(32)11-1-2-11)19(33)12-3-4-12;1-30-9-14(8-24-30)13-4-6-18-27-28-20(31(18)10-13)21(22,23)15-5-7-17-25-16(11-32(17)29-15)26-19(33)12-2-3-12;1-17(2,3)30-16(29)23-12-9-28-13(22-12)7-5-11(26-28)18(20,21)15-25-24-14-6-4-10(19)8-27(14)15;14-7-1-3-11-19-20-12(22(11)5-7)13(15,16)8-2-4-10-18-9(17)6-23(10)21-8;;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-12H,1-4H2;4-12H,2-3H2,1H3,(H,26,33);4-9H,1-3H3,(H,23,29);1-6H,17H2;2*1H4;(H3,1,2,5,6,9,10,13,14,17,18,21,22,25,26,29,30,33,34,37,38,41,42,45)
• InChIKey: ZCKKCCGJZOUMFZ-UHFFFAOYSA-N
• XLogP: 21.17
• TPSA: 971.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2491.58
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162081587?

The IUPAC name of CID 162081587 (CID 162081587) is not available.

What is the SMILES notation for CID 162081587?

The canonical SMILES for CID 162081587 is C.C.CC(C)(C)OC(=O)Nc1cn2nc(C(F)(F)c3nnc4ccc(Br)cn34)ccc2n1.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cn1.Nc1cn2nc(C(F)(F)c3nnc4ccc(Br)cn34)ccc2n1.O=C(C1CC1)N(C(=O)C1CC1)c1cn2nc(C(F)(F)c3nnc4ccc(Br)cn34)ccc2n1.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.

What is the InChIKey of CID 162081587?

The InChIKey is ZCKKCCGJZOUMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF2N7O2.C21H17F2N9O.C18H16BrF2N7O2.C13H8BrF2N7.2CH4.H3N45/c22-13-5-7-16-26-27-20(29(16)9-13)21(23,24)14-6-8-15-25-17(10-30(15)28-14)31(18(32)11-1-2-11)19(33)12-3-4-12;1-30-9-14(8-24-30)13-4-6-18-27-28-20(31(18)10-13)21(22,23)15-5-7-17-25-16(11-32(17)29-15)26-19(33)12-2-3-12;1-17(2,3)30-16(29)23-12-9-28-13(22-12)7-5-11(26-28)18(20,21)15-25-24-14-6-4-10(19)8-27(14)15;14-7-1-3-11-19-20-12(22(11)5-7)13(15,16)8-2-4-10-18-9(17)6-23(10)21-8;;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-12H,1-4H2;4-12H,2-3H2,1H3,(H,26,33);4-9H,1-3H3,(H,23,29);1-6H,17H2;2*1H4;(H3,1,2,5,6,9,10,13,14,17,18,21,22,25,26,29,30,33,34,37,38,41,42,45).

What are the key properties of CID 162081587?

CID 162081587 has a molecular weight of 2491.58 g/mol, XLogP of 21.17, 36 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162081587 is sourced from PubChem (CID 162081587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).