CID 157297035

C107H113BBr3ClF2IN18NaO16P — CID 157297035

About CID 157297035

CID 157297035 (PubChem CID 157297035) has the molecular formula C107H113BBr3ClF2IN18NaO16P and a molecular weight of 2413.04 g/mol.

Molecular Properties

• Compound Name: CID 157297035
• PubChem CID: 157297035
• Molecular Formula: C107H113BBr3ClF2IN18NaO16P
• Molecular Weight: 2413.04 g/mol
• Exact Mass: 2408.46
• IUPAC Name: —
• SMILES: C.C.C#Cc1ccc(-c2cc(C(=O)NNC(=O)OC(C)(C)C)c3cnccc3n2)cc1.CC(C)(C)OC(=O)NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C4CNC(=O)O4)cc3)cc2)nc2ccncc12.Cl.FF.N.NCC(=O)c1ccc(Br)cc1.NCC(O)c1ccc(Br)cc1.NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C4CNC(=O)O4)cc3)cc2)nc2ccncc12.O.O=C1NCC(c2ccc(Br)cc2)O1.P.[2H]CI.[B].[H-].[Na+]
• InChI: InChI=1S/C31H27N5O5.C26H19N5O3.C22H20N4O3.C9H8BrNO2.C8H10BrNO.C8H8BrNO.CH3I.2CH4.B.ClH.F2.H3N.Na.H2O.H3P.H/c1-31(2,3)41-30(39)36-35-28(37)23-16-26(34-25-14-15-32-17-24(23)25)21-10-6-19(7-11-21)4-5-20-8-12-22(13-9-20)27-18-33-29(38)40-27;27-31-25(32)20-13-23(30-22-11-12-28-14-21(20)22)18-7-3-16(4-8-18)1-2-17-5-9-19(10-6-17)24-15-29-26(33)34-24;1-5-14-6-8-15(9-7-14)19-12-16(17-13-23-11-10-18(17)24-19)20(27)25-26-21(28)29-22(2,3)4;10-7-3-1-6(2-4-7)8-5-11-9(12)13-8;2*9-7-3-1-6(2-4-7)8(11)5-10;1-2;;;;;1-2;;;;;/h6-17,27H,18H2,1-3H3,(H,33,38)(H,35,37)(H,36,39);3-14,24H,15,27H2,(H,29,33)(H,31,32);1,6-13H,2-4H3,(H,25,27)(H,26,28);1-4,8H,5H2,(H,11,12);1-4,8,11H,5,10H2;1-4H,5,10H2;1H3;2*1H4;;1H;;1H3;;1H2;1H3;/q;;;;;;;;;;;;;+1;;;-1/i;;;;;;1D
• InChIKey: AGSRECHASAUWPM-CDRGVNRISA-N
• XLogP: 16.15
• TPSA: 538.15 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2413.04
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157297035?

The IUPAC name of CID 157297035 (CID 157297035) is not available.

What is the SMILES notation for CID 157297035?

The canonical SMILES for CID 157297035 is C.C.C#Cc1ccc(-c2cc(C(=O)NNC(=O)OC(C)(C)C)c3cnccc3n2)cc1.CC(C)(C)OC(=O)NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C4CNC(=O)O4)cc3)cc2)nc2ccncc12.Cl.FF.N.NCC(=O)c1ccc(Br)cc1.NCC(O)c1ccc(Br)cc1.NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C4CNC(=O)O4)cc3)cc2)nc2ccncc12.O.O=C1NCC(c2ccc(Br)cc2)O1.P.[2H]CI.[B].[H-].[Na+].

What is the InChIKey of CID 157297035?

The InChIKey is AGSRECHASAUWPM-CDRGVNRISA-N. The full InChI is InChI=1S/C31H27N5O5.C26H19N5O3.C22H20N4O3.C9H8BrNO2.C8H10BrNO.C8H8BrNO.CH3I.2CH4.B.ClH.F2.H3N.Na.H2O.H3P.H/c1-31(2,3)41-30(39)36-35-28(37)23-16-26(34-25-14-15-32-17-24(23)25)21-10-6-19(7-11-21)4-5-20-8-12-22(13-9-20)27-18-33-29(38)40-27;27-31-25(32)20-13-23(30-22-11-12-28-14-21(20)22)18-7-3-16(4-8-18)1-2-17-5-9-19(10-6-17)24-15-29-26(33)34-24;1-5-14-6-8-15(9-7-14)19-12-16(17-13-23-11-10-18(17)24-19)20(27)25-26-21(28)29-22(2,3)4;10-7-3-1-6(2-4-7)8-5-11-9(12)13-8;2*9-7-3-1-6(2-4-7)8(11)5-10;1-2;;;;;1-2;;;;;/h6-17,27H,18H2,1-3H3,(H,33,38)(H,35,37)(H,36,39);3-14,24H,15,27H2,(H,29,33)(H,31,32);1,6-13H,2-4H3,(H,25,27)(H,26,28);1-4,8H,5H2,(H,11,12);1-4,8,11H,5,10H2;1-4H,5,10H2;1H3;2*1H4;;1H;;1H3;;1H2;1H3;/q;;;;;;;;;;;;;+1;;;-1/i;;;;;;1D;;;;;;;;;;.

What are the key properties of CID 157297035?

CID 157297035 has a molecular weight of 2413.04 g/mol, XLogP of 16.15, 13 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157297035 is sourced from PubChem (CID 157297035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).