CID 164960005

C85H106BBrF10N12NaO15 — CID 164960005

About CID 164960005

CID 164960005 (PubChem CID 164960005) has the molecular formula C85H106BBrF10N12NaO15 and a molecular weight of 1839.54 g/mol.

Molecular Properties

• Compound Name: CID 164960005
• PubChem CID: 164960005
• Molecular Formula: C85H106BBrF10N12NaO15
• Molecular Weight: 1839.54 g/mol
• Exact Mass: 1837.69
• IUPAC Name: —
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccnc(C=O)c2)C1.CC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccnc(CO)c2)C1.CO.C[C@@H](Br)C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])c(CO)c2)C1.[B].[H-].[Na+].[O-][n+]1ccc(C2CNCCC2(F)F)cc1CO
• InChI: InChI=1S/C25H25F3N4O4.C16H22F2N2O3.C16H20F2N2O3.C14H12BrFN2O2.C11H14F2N2O2.CH4O.2CH4.B.Na.H/c1-16(24(34)30-23-7-6-21(13-29-23)36-20-4-2-18(26)3-5-20)31-11-9-25(27,28)22(14-31)17-8-10-32(35)19(12-17)15-33;2*1-15(2,3)23-14(22)20-7-5-16(17,18)13(9-20)11-4-6-19-12(8-11)10-21;1-9(15)14(19)18-13-7-6-12(8-17-13)20-11-4-2-10(16)3-5-11;12-11(13)2-3-14-6-10(11)8-1-4-15(17)9(5-8)7-16;1-2;;;;;/h2-8,10,12-13,16,22,33H,9,11,14-15H2,1H3,(H,29,30,34);4,6,8,13,21H,5,7,9-10H2,1-3H3;4,6,8,10,13H,5,7,9H2,1-3H3;2-9H,1H3,(H,17,18,19);1,4-5,10,14,16H,2-3,6-7H2;2H,1H3;2*1H4;;;/q;;;;;;;;;+1;-1/t16-,22+;;;9-;;;;;;;/m0..1......./s1
• InChIKey: QJFQRQJJLOIGTH-DBQKWHAESA-N
• XLogP: 11.65
• TPSA: 354.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1839.54
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 164960005?

The IUPAC name of CID 164960005 (CID 164960005) is not available.

What is the SMILES notation for CID 164960005?

The canonical SMILES for CID 164960005 is C.C.CC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccnc(C=O)c2)C1.CC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccnc(CO)c2)C1.CO.C[C@@H](Br)C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])c(CO)c2)C1.[B].[H-].[Na+].[O-][n+]1ccc(C2CNCCC2(F)F)cc1CO.

What is the InChIKey of CID 164960005?

The InChIKey is QJFQRQJJLOIGTH-DBQKWHAESA-N. The full InChI is InChI=1S/C25H25F3N4O4.C16H22F2N2O3.C16H20F2N2O3.C14H12BrFN2O2.C11H14F2N2O2.CH4O.2CH4.B.Na.H/c1-16(24(34)30-23-7-6-21(13-29-23)36-20-4-2-18(26)3-5-20)31-11-9-25(27,28)22(14-31)17-8-10-32(35)19(12-17)15-33;2*1-15(2,3)23-14(22)20-7-5-16(17,18)13(9-20)11-4-6-19-12(8-11)10-21;1-9(15)14(19)18-13-7-6-12(8-17-13)20-11-4-2-10(16)3-5-11;12-11(13)2-3-14-6-10(11)8-1-4-15(17)9(5-8)7-16;1-2;;;;;/h2-8,10,12-13,16,22,33H,9,11,14-15H2,1H3,(H,29,30,34);4,6,8,13,21H,5,7,9-10H2,1-3H3;4,6,8,10,13H,5,7,9H2,1-3H3;2-9H,1H3,(H,17,18,19);1,4-5,10,14,16H,2-3,6-7H2;2H,1H3;2*1H4;;;/q;;;;;;;;;+1;-1/t16-,22+;;;9-;;;;;;;/m0..1......./s1.

What are the key properties of CID 164960005?

CID 164960005 has a molecular weight of 1839.54 g/mol, XLogP of 11.65, 17 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164960005 is sourced from PubChem (CID 164960005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).