CID 162069683

C175H183B6Br4F14N11O24 — CID 162069683

About CID 162069683

CID 162069683 (PubChem CID 162069683) has the molecular formula C175H183B6Br4F14N11O24 and a molecular weight of 3474.90 g/mol.

Molecular Properties

• Compound Name: CID 162069683
• PubChem CID: 162069683
• Molecular Formula: C175H183B6Br4F14N11O24
• Molecular Weight: 3474.90 g/mol
• Exact Mass: 3470.05
• IUPAC Name: —
• SMILES: C.C.C.C.C.CC1CC2CCC(C1)N2C(=O)C(NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1.NC1CC2CCC(C1)N2C(=O)C(NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1.NC1CC2CCC(C1)N2C(=O)[C@@H](NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1.NC1CC2CCC(C1)N2C(=O)[C@H](NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1.O=C(O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[B]B([B])B([B])[B]
• InChI: InChI=1S/C38H37BrF2N2O4.3C37H36BrF2N3O4.C17H16O4.2C2HF3O2.5CH4.B6/c1-22-16-30-13-14-31(17-22)43(30)37(46)35(38(40,41)28-11-8-25-20-29(39)12-9-24(25)19-28)42-36(45)34(44)27-7-6-26-21-33(15-10-23(26)18-27)47-32-4-2-3-5-32;3*38-27-11-8-22-16-26(10-7-23(22)17-27)37(39,40)34(36(46)43-29-12-13-30(43)20-28(41)19-29)42-35(45)33(44)25-6-5-24-18-32(14-9-21(24)15-25)47-31-3-1-2-4-31;18-16(17(19)20)13-6-5-12-10-15(8-7-11(12)9-13)21-14-3-1-2-4-14;2*3-2(4,5)1(6)7;;;;;;1-5(2)6(3)4/h6-12,15,18-22,30-32,35H,2-5,13-14,16-17H2,1H3,(H,42,45);3*5-11,14-18,28-31,34H,1-4,12-13,19-20,41H2,(H,42,45);5-10,14H,1-4H2,(H,19,20);2*(H,6,7);5*1H4;/t;2*28?,29?,30?,34-;;;;;;;;;;/m.10........../s1
• InChIKey: CDBRWTNVJAXIFQ-DOVUOKAPSA-N
• XLogP: 34.97
• TPSA: 519.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3474.90
LogP ≤ 5	34.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162069683?

The IUPAC name of CID 162069683 (CID 162069683) is not available.

What is the SMILES notation for CID 162069683?

The canonical SMILES for CID 162069683 is C.C.C.C.C.CC1CC2CCC(C1)N2C(=O)C(NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1.NC1CC2CCC(C1)N2C(=O)C(NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1.NC1CC2CCC(C1)N2C(=O)[C@@H](NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1.NC1CC2CCC(C1)N2C(=O)[C@H](NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1.O=C(O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[B]B([B])B([B])[B].

What is the InChIKey of CID 162069683?

The InChIKey is CDBRWTNVJAXIFQ-DOVUOKAPSA-N. The full InChI is InChI=1S/C38H37BrF2N2O4.3C37H36BrF2N3O4.C17H16O4.2C2HF3O2.5CH4.B6/c1-22-16-30-13-14-31(17-22)43(30)37(46)35(38(40,41)28-11-8-25-20-29(39)12-9-24(25)19-28)42-36(45)34(44)27-7-6-26-21-33(15-10-23(26)18-27)47-32-4-2-3-5-32;3*38-27-11-8-22-16-26(10-7-23(22)17-27)37(39,40)34(36(46)43-29-12-13-30(43)20-28(41)19-29)42-35(45)33(44)25-6-5-24-18-32(14-9-21(24)15-25)47-31-3-1-2-4-31;18-16(17(19)20)13-6-5-12-10-15(8-7-11(12)9-13)21-14-3-1-2-4-14;2*3-2(4,5)1(6)7;;;;;;1-5(2)6(3)4/h6-12,15,18-22,30-32,35H,2-5,13-14,16-17H2,1H3,(H,42,45);3*5-11,14-18,28-31,34H,1-4,12-13,19-20,41H2,(H,42,45);5-10,14H,1-4H2,(H,19,20);2*(H,6,7);5*1H4;/t;2*28?,29?,30?,34-;;;;;;;;;;/m.10........../s1.

What are the key properties of CID 162069683?

CID 162069683 has a molecular weight of 3474.90 g/mol, XLogP of 34.97, 37 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162069683 is sourced from PubChem (CID 162069683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).