CID 163469183

C85H115B3Br2F2I2N21O10S — CID 163469183

About CID 163469183

CID 163469183 (PubChem CID 163469183) has the molecular formula C85H115B3Br2F2I2N21O10S and a molecular weight of 2107.11 g/mol.

Molecular Properties

• Compound Name: CID 163469183
• PubChem CID: 163469183
• Molecular Formula: C85H115B3Br2F2I2N21O10S
• Molecular Weight: 2107.11 g/mol
• Exact Mass: 2104.56
• IUPAC Name: —
• SMILES: CC#N.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4ccc(N)cc4F)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(Br)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC1(C)OB(c2ccc(N)cc2F)OC1(C)C.Nc1ccc(I)cn1.Nc1ncc(I)cc1Br.[B]=NS
• InChI: InChI=1S/C24H29FN6O2.C19H32BN3O4.C18H24BrN5O2.C12H17BFNO2.C5H4BrIN2.C5H5IN2.C2H3N.BHNS/c1-24(2,3)33-23(32)30-8-6-18(7-9-30)31-14-16(13-29-31)15-10-20(22(27)28-12-15)19-5-4-17(26)11-21(19)25;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;1-18(2,3)26-17(25)23-6-4-14(5-7-23)24-11-13(10-22-24)12-8-15(19)16(20)21-9-12;1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;6-4-1-3(7)2-9-5(4)8;6-4-1-2-5(7)8-3-4;2*1-2-3/h4-5,10-14,18H,6-9,26H2,1-3H3,(H2,27,28);12-13,15H,8-11H2,1-7H3;8-11,14H,4-7H2,1-3H3,(H2,20,21);5-7H,15H2,1-4H3;1-2H,(H2,8,9);1-3H,(H2,7,8);1H3;3H
• InChIKey: OFVWTYRWGHELOL-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 422.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 8
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2107.11
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163469183?

The IUPAC name of CID 163469183 (CID 163469183) is not available.

What is the SMILES notation for CID 163469183?

The canonical SMILES for CID 163469183 is CC#N.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4ccc(N)cc4F)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(Br)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC1(C)OB(c2ccc(N)cc2F)OC1(C)C.Nc1ccc(I)cn1.Nc1ncc(I)cc1Br.[B]=NS.

What is the InChIKey of CID 163469183?

The InChIKey is OFVWTYRWGHELOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2.C19H32BN3O4.C18H24BrN5O2.C12H17BFNO2.C5H4BrIN2.C5H5IN2.C2H3N.BHNS/c1-24(2,3)33-23(32)30-8-6-18(7-9-30)31-14-16(13-29-31)15-10-20(22(27)28-12-15)19-5-4-17(26)11-21(19)25;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;1-18(2,3)26-17(25)23-6-4-14(5-7-23)24-11-13(10-22-24)12-8-15(19)16(20)21-9-12;1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;6-4-1-3(7)2-9-5(4)8;6-4-1-2-5(7)8-3-4;2*1-2-3/h4-5,10-14,18H,6-9,26H2,1-3H3,(H2,27,28);12-13,15H,8-11H2,1-7H3;8-11,14H,4-7H2,1-3H3,(H2,20,21);5-7H,15H2,1-4H3;1-2H,(H2,8,9);1-3H,(H2,7,8);1H3;3H.

What are the key properties of CID 163469183?

CID 163469183 has a molecular weight of 2107.11 g/mol, XLogP of 16.82, 8 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163469183 is sourced from PubChem (CID 163469183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).