CID 161002575

C73H84BBr5F6N26O53 — CID 161002575

About CID 161002575

CID 161002575 (PubChem CID 161002575) has the molecular formula C73H84BBr5F6N26O53 and a molecular weight of 2697.92 g/mol.

Molecular Properties

• Compound Name: CID 161002575
• PubChem CID: 161002575
• Molecular Formula: C73H84BBr5F6N26O53
• Molecular Weight: 2697.92 g/mol
• Exact Mass: 2692.06
• IUPAC Name: —
• SMILES: C.C.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NC(=O)C1CC1.NC(N)=C/C=C(\N)C(F)(F)c1nnc2ccc(Br)cn12.O=C(Br)CBr.O=C(CBr)NC(=O)C1CC1.O=C(Nc1cn2nc(C(F)(F)c3nnc4ccc(Br)cn34)ccc2n1)C1CC1.OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO
• InChI: InChI=1S/C21H17F2N9O.C17H12BrF2N7O.C11H11BrF2N6.C10H17BN2O2.C6H8BrNO2.C4H7NO.C2H2Br2O.2CH4.H2O45/c1-30-9-14(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;18-10-3-5-14-23-24-16(26(14)7-10)17(19,20)11-4-6-13-21-12(8-27(13)25-11)22-15(28)9-1-2-9;12-6-1-4-9-18-19-10(20(9)5-6)11(13,14)7(15)2-3-8(16)17;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-3-5(9)8-6(10)4-1-2-4;5-4(6)3-1-2-3;3-1-2(4)5;;;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/h4-12H,2-3H2,1H3,(H,26,33);3-9H,1-2H2,(H,22,28);1-5H,15-17H2;6-7H,1-5H3;4H,1-3H2,(H,8,9,10);3H,1-2H2,(H2,5,6);1H2;2*1H4;1-2H/b;;7-2-
• InChIKey: TWBPETLNIBNOLR-KWOJWAMZSA-N
• XLogP: 7.56
• TPSA: 884.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 75
• Rotatable Bonds: 59
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2697.92
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	75

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161002575?

The IUPAC name of CID 161002575 (CID 161002575) is not available.

What is the SMILES notation for CID 161002575?

The canonical SMILES for CID 161002575 is C.C.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NC(=O)C1CC1.NC(N)=C/C=C(\N)C(F)(F)c1nnc2ccc(Br)cn12.O=C(Br)CBr.O=C(CBr)NC(=O)C1CC1.O=C(Nc1cn2nc(C(F)(F)c3nnc4ccc(Br)cn34)ccc2n1)C1CC1.OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO.

What is the InChIKey of CID 161002575?

The InChIKey is TWBPETLNIBNOLR-KWOJWAMZSA-N. The full InChI is InChI=1S/C21H17F2N9O.C17H12BrF2N7O.C11H11BrF2N6.C10H17BN2O2.C6H8BrNO2.C4H7NO.C2H2Br2O.2CH4.H2O45/c1-30-9-14(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;18-10-3-5-14-23-24-16(26(14)7-10)17(19,20)11-4-6-13-21-12(8-27(13)25-11)22-15(28)9-1-2-9;12-6-1-4-9-18-19-10(20(9)5-6)11(13,14)7(15)2-3-8(16)17;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-3-5(9)8-6(10)4-1-2-4;5-4(6)3-1-2-3;3-1-2(4)5;;;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/h4-12H,2-3H2,1H3,(H,26,33);3-9H,1-2H2,(H,22,28);1-5H,15-17H2;6-7H,1-5H3;4H,1-3H2,(H,8,9,10);3H,1-2H2,(H2,5,6);1H2;2*1H4;1-2H/b;;7-2-;;;;;;;.

What are the key properties of CID 161002575?

CID 161002575 has a molecular weight of 2697.92 g/mol, XLogP of 7.56, 59 rotatable bonds, 9 hydrogen bond donors, and 75 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161002575 is sourced from PubChem (CID 161002575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).