CID 165096253

C158H219BBr5N25NaO22 — CID 165096253

About CID 165096253

CID 165096253 (PubChem CID 165096253) has the molecular formula C158H219BBr5N25NaO22 and a molecular weight of 3253.96 g/mol.

Molecular Properties

• Compound Name: CID 165096253
• PubChem CID: 165096253
• Molecular Formula: C158H219BBr5N25NaO22
• Molecular Weight: 3253.96 g/mol
• Exact Mass: 3247.27
• IUPAC Name: —
• SMILES: C#Cc1ccccc1.CC(=O)OOC(C)=O.CCO.CC[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC)cc3)CC(CN(C)C)CCN12.CO.COc1ccc(NC(=O)N2CC(CN(C)C)CCN3[C@H](CC(=O)c4ccccc4C(N)=O)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1.COc1ccc(NC(=O)N2CC(CN(C)C)CCN3[C@H](CN(C)C)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1.COc1ccc(NC(=O)N2CC(CN(C)C)CCN3[C@H](CN)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1.COc1ccc(NC(=O)N2CC(CN(C)C)CCN3[C@H](CO)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1.O.[B-]OC(C)=O.[H]/N=N/[H].[H][H].[Na+]
• InChI: InChI=1S/C34H40BrN5O4.C28H40BrN5O2.C27H37BrN4O2.C26H36BrN5O2.C26H35BrN4O3.C8H6.C4H6O4.C2H3BO2.C2H6O.CH4O.H2N2.Na.H2O.H2/c1-38(2)19-22-16-17-40-29(18-31(41)27-6-4-5-7-28(27)33(36)42)32(23-8-10-24(35)11-9-23)30(40)21-39(20-22)34(43)37-25-12-14-26(44-3)15-13-25;1-31(2)16-20-14-15-34-25(18-32(3)4)27(21-6-8-22(29)9-7-21)26(34)19-33(17-20)28(35)30-23-10-12-24(36-5)13-11-23;1-5-24-26(20-6-8-21(28)9-7-20)25-18-31(17-19(16-30(2)3)14-15-32(24)25)27(33)29-22-10-12-23(34-4)13-11-22;1-30(2)15-18-12-13-32-23(14-28)25(19-4-6-20(27)7-5-19)24(32)17-31(16-18)26(33)29-21-8-10-22(34-3)11-9-21;1-29(2)14-18-12-13-31-23(25(24(31)17-32)19-4-6-20(27)7-5-19)16-30(15-18)26(33)28-21-8-10-22(34-3)11-9-21;1-2-8-6-4-3-5-7-8;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2-3;2*1-2;;;/h4-15,22,29-30,32H,16-21H2,1-3H3,(H2,36,42)(H,37,43);6-13,20,25-27H,14-19H2,1-5H3,(H,30,35);6-13,19,24-26H,5,14-18H2,1-4H3,(H,29,33);4-11,18,23-25H,12-17,28H2,1-3H3,(H,29,33);4-11,18,23-25,32H,12-17H2,1-3H3,(H,28,33);1,3-7H;1-2H3;1H3;3H,2H2,1H3;2H,1H3;1-2H;;1H2;1H/q;;;;;;;-1;;;;+1;;/b;;;;;;;;;;2-1+;;;/t22?,29-,30+,32+;20?,25-,26+,27+;19?,24-,25+,26+;2*18?,23-,24+,25+;;;;;;;;;/m11110........./s1
• InChIKey: YOSJSSFGWFXDGR-CMDVHDGTSA-N
• XLogP: 19.80
• TPSA: 548.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3253.96
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 165096253?

The IUPAC name of CID 165096253 (CID 165096253) is not available.

What is the SMILES notation for CID 165096253?

The canonical SMILES for CID 165096253 is C#Cc1ccccc1.CC(=O)OOC(C)=O.CCO.CC[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC)cc3)CC(CN(C)C)CCN12.CO.COc1ccc(NC(=O)N2CC(CN(C)C)CCN3[C@H](CC(=O)c4ccccc4C(N)=O)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1.COc1ccc(NC(=O)N2CC(CN(C)C)CCN3[C@H](CN(C)C)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1.COc1ccc(NC(=O)N2CC(CN(C)C)CCN3[C@H](CN)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1.COc1ccc(NC(=O)N2CC(CN(C)C)CCN3[C@H](CO)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1.O.[B-]OC(C)=O.[H]/N=N/[H].[H][H].[Na+].

What is the InChIKey of CID 165096253?

The InChIKey is YOSJSSFGWFXDGR-CMDVHDGTSA-N. The full InChI is InChI=1S/C34H40BrN5O4.C28H40BrN5O2.C27H37BrN4O2.C26H36BrN5O2.C26H35BrN4O3.C8H6.C4H6O4.C2H3BO2.C2H6O.CH4O.H2N2.Na.H2O.H2/c1-38(2)19-22-16-17-40-29(18-31(41)27-6-4-5-7-28(27)33(36)42)32(23-8-10-24(35)11-9-23)30(40)21-39(20-22)34(43)37-25-12-14-26(44-3)15-13-25;1-31(2)16-20-14-15-34-25(18-32(3)4)27(21-6-8-22(29)9-7-21)26(34)19-33(17-20)28(35)30-23-10-12-24(36-5)13-11-23;1-5-24-26(20-6-8-21(28)9-7-20)25-18-31(17-19(16-30(2)3)14-15-32(24)25)27(33)29-22-10-12-23(34-4)13-11-22;1-30(2)15-18-12-13-32-23(14-28)25(19-4-6-20(27)7-5-19)24(32)17-31(16-18)26(33)29-21-8-10-22(34-3)11-9-21;1-29(2)14-18-12-13-31-23(25(24(31)17-32)19-4-6-20(27)7-5-19)16-30(15-18)26(33)28-21-8-10-22(34-3)11-9-21;1-2-8-6-4-3-5-7-8;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2-3;2*1-2;;;/h4-15,22,29-30,32H,16-21H2,1-3H3,(H2,36,42)(H,37,43);6-13,20,25-27H,14-19H2,1-5H3,(H,30,35);6-13,19,24-26H,5,14-18H2,1-4H3,(H,29,33);4-11,18,23-25H,12-17,28H2,1-3H3,(H,29,33);4-11,18,23-25,32H,12-17H2,1-3H3,(H,28,33);1,3-7H;1-2H3;1H3;3H,2H2,1H3;2H,1H3;1-2H;;1H2;1H/q;;;;;;;-1;;;;+1;;/b;;;;;;;;;;2-1+;;;/t22?,29-,30+,32+;20?,25-,26+,27+;19?,24-,25+,26+;2*18?,23-,24+,25+;;;;;;;;;/m11110........./s1.

What are the key properties of CID 165096253?

CID 165096253 has a molecular weight of 3253.96 g/mol, XLogP of 19.80, 34 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165096253 is sourced from PubChem (CID 165096253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).