CID 161373636

C124H164BBr4Cl2F4N13O13 — CID 161373636

About CID 161373636

CID 161373636 (PubChem CID 161373636) has the molecular formula C124H164BBr4Cl2F4N13O13 and a molecular weight of 2522.08 g/mol.

Molecular Properties

• Compound Name: CID 161373636
• PubChem CID: 161373636
• Molecular Formula: C124H164BBr4Cl2F4N13O13
• Molecular Weight: 2522.08 g/mol
• Exact Mass: 2515.87
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)CCc1ccc(Br)cn1.CC(C)(O)C(C)(C)O.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@@H](CF)CC(=O)C(Cl)Cl)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@H](N)CF)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1.CC(C)NCc1ccc(Br)cn1.N#Cc1ccc(Br)cn1.NCc1ccc(Br)cn1.[B]c1ccc([C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2CF)cc1
• InChI: InChI=1S/C27H37FN2O3.C22H26Cl2FNO2.C19H25FN2O.C17H23BFNO3.C12H16BrNO2.C9H13BrN2.C6H7BrN2.C6H3BrN2.C6H14O2/c1-18(2)8-14-22-15-13-21(17-29-22)19-9-11-20(12-10-19)24-23(16-28)30(27(6,7)32-24)25(31)33-26(3,4)5;1-14(2)3-9-19-10-8-17(13-26-19)15-4-6-16(7-5-15)21(28)18(12-25)11-20(27)22(23)24;1-13(2)3-9-17-10-8-16(12-22-17)14-4-6-15(7-5-14)19(23)18(21)11-20;1-16(2,3)23-15(21)20-13(10-19)14(22-17(20,4)5)11-6-8-12(18)9-7-11;1-12(2,3)16-11(15)7-6-10-5-4-9(13)8-14-10;1-7(2)11-6-9-4-3-8(10)5-12-9;2*7-5-1-2-6(3-8)9-4-5;1-5(2,7)6(3,4)8/h9-13,15,17-18,23-24H,8,14,16H2,1-7H3;4-8,10,13-14,18,21-22,28H,3,9,11-12H2,1-2H3;4-8,10,12-13,18-19,23H,3,9,11,21H2,1-2H3;6-9,13-14H,10H2,1-5H3;4-5,8H,6-7H2,1-3H3;3-5,7,11H,6H2,1-2H3;1-2,4H,3,8H2;1-2,4H;7-8H,1-4H3/t23-,24-;18-,21-;18-,19-;13-,14-;;;;;/m1111...../s1
• InChIKey: PDDGZQUIRLFHHT-IXJGNKOWSA-N
• XLogP: 27.98
• TPSA: 379.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2522.08
LogP ≤ 5	27.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161373636?

The IUPAC name of CID 161373636 (CID 161373636) is not available.

What is the SMILES notation for CID 161373636?

The canonical SMILES for CID 161373636 is CC(C)(C)OC(=O)CCc1ccc(Br)cn1.CC(C)(O)C(C)(C)O.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@@H](CF)CC(=O)C(Cl)Cl)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@H](N)CF)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1.CC(C)NCc1ccc(Br)cn1.N#Cc1ccc(Br)cn1.NCc1ccc(Br)cn1.[B]c1ccc([C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2CF)cc1.

What is the InChIKey of CID 161373636?

The InChIKey is PDDGZQUIRLFHHT-IXJGNKOWSA-N. The full InChI is InChI=1S/C27H37FN2O3.C22H26Cl2FNO2.C19H25FN2O.C17H23BFNO3.C12H16BrNO2.C9H13BrN2.C6H7BrN2.C6H3BrN2.C6H14O2/c1-18(2)8-14-22-15-13-21(17-29-22)19-9-11-20(12-10-19)24-23(16-28)30(27(6,7)32-24)25(31)33-26(3,4)5;1-14(2)3-9-19-10-8-17(13-26-19)15-4-6-16(7-5-15)21(28)18(12-25)11-20(27)22(23)24;1-13(2)3-9-17-10-8-16(12-22-17)14-4-6-15(7-5-14)19(23)18(21)11-20;1-16(2,3)23-15(21)20-13(10-19)14(22-17(20,4)5)11-6-8-12(18)9-7-11;1-12(2,3)16-11(15)7-6-10-5-4-9(13)8-14-10;1-7(2)11-6-9-4-3-8(10)5-12-9;2*7-5-1-2-6(3-8)9-4-5;1-5(2,7)6(3,4)8/h9-13,15,17-18,23-24H,8,14,16H2,1-7H3;4-8,10,13-14,18,21-22,28H,3,9,11-12H2,1-2H3;4-8,10,12-13,18-19,23H,3,9,11,21H2,1-2H3;6-9,13-14H,10H2,1-5H3;4-5,8H,6-7H2,1-3H3;3-5,7,11H,6H2,1-2H3;1-2,4H,3,8H2;1-2,4H;7-8H,1-4H3/t23-,24-;18-,21-;18-,19-;13-,14-;;;;;/m1111...../s1.

What are the key properties of CID 161373636?

CID 161373636 has a molecular weight of 2522.08 g/mol, XLogP of 27.98, 33 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161373636 is sourced from PubChem (CID 161373636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).