CID 167578696

C97H89B4Br5Cl6IN25O13P- — CID 167578696

About CID 167578696

CID 167578696 (PubChem CID 167578696) has the molecular formula C97H89B4Br5Cl6IN25O13P- and a molecular weight of 2626.30 g/mol.

Molecular Properties

• Compound Name: CID 167578696
• PubChem CID: 167578696
• Molecular Formula: C97H89B4Br5Cl6IN25O13P-
• Molecular Weight: 2626.30 g/mol
• Exact Mass: 2618.03
• IUPAC Name: —
• SMILES: Cn1ccc2c(-c3cnc(Cl)c4c3CNC4=O)ccnc21.Cn1ccc2c(-c3cnc(Nc4ccc(N5CCC(O)CC5)nc4)c4c3CNC4=O)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.NC(=O)c1cc(Br)cnc1Cl.Nc1ccc(N2CCC(O)CC2)nc1.O=C(O)c1cc(Br)cnc1Cl.O=C1NC(O)c2c(Br)cnc(Cl)c21.O=C1NCc2c(Br)cnc(Cl)c21.O=C1NCc2c(Br)cnc(Cl)c21.[B]P([B])[B].[I-]
• InChI: InChI=1S/C25H25N7O2.C15H11ClN4O.C14H19BN2O2.C10H15N3O.C7H4BrClN2O2.2C7H4BrClN2O.C6H4BrClN2O.C6H3BrClNO2.B3P.HI/c1-31-9-7-18-17(4-8-26-24(18)31)19-13-28-23(22-20(19)14-29-25(22)34)30-15-2-3-21(27-12-15)32-10-5-16(33)6-11-32;1-20-5-3-9-8(2-4-17-14(9)20)10-6-18-13(16)12-11(10)7-19-15(12)21;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13;8-2-1-10-5(9)4-3(2)6(12)11-7(4)13;2*8-4-2-10-6(9)5-3(4)1-11-7(5)12;7-3-1-4(6(9)11)5(8)10-2-3;7-3-1-4(6(10)11)5(8)9-2-3;1-4(2)3;/h2-4,7-9,12-13,16,33H,5-6,10-11,14H2,1H3,(H,28,30)(H,29,34);2-6H,7H2,1H3,(H,19,21);6-9H,1-5H3;1-2,7,9,14H,3-6,11H2;1,6,12H,(H,11,13);2*2H,1H2,(H,11,12);1-2H,(H2,9,11);1-2H,(H,10,11);;1H/p-1
• InChIKey: VAUHHDUANOLXBQ-UHFFFAOYSA-M
• XLogP: 13.24
• TPSA: 519.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 9
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2626.30
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167578696?

The IUPAC name of CID 167578696 (CID 167578696) is not available.

What is the SMILES notation for CID 167578696?

The canonical SMILES for CID 167578696 is Cn1ccc2c(-c3cnc(Cl)c4c3CNC4=O)ccnc21.Cn1ccc2c(-c3cnc(Nc4ccc(N5CCC(O)CC5)nc4)c4c3CNC4=O)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.NC(=O)c1cc(Br)cnc1Cl.Nc1ccc(N2CCC(O)CC2)nc1.O=C(O)c1cc(Br)cnc1Cl.O=C1NC(O)c2c(Br)cnc(Cl)c21.O=C1NCc2c(Br)cnc(Cl)c21.O=C1NCc2c(Br)cnc(Cl)c21.[B]P([B])[B].[I-].

What is the InChIKey of CID 167578696?

The InChIKey is VAUHHDUANOLXBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N7O2.C15H11ClN4O.C14H19BN2O2.C10H15N3O.C7H4BrClN2O2.2C7H4BrClN2O.C6H4BrClN2O.C6H3BrClNO2.B3P.HI/c1-31-9-7-18-17(4-8-26-24(18)31)19-13-28-23(22-20(19)14-29-25(22)34)30-15-2-3-21(27-12-15)32-10-5-16(33)6-11-32;1-20-5-3-9-8(2-4-17-14(9)20)10-6-18-13(16)12-11(10)7-19-15(12)21;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13;8-2-1-10-5(9)4-3(2)6(12)11-7(4)13;2*8-4-2-10-6(9)5-3(4)1-11-7(5)12;7-3-1-4(6(9)11)5(8)10-2-3;7-3-1-4(6(10)11)5(8)9-2-3;1-4(2)3;/h2-4,7-9,12-13,16,33H,5-6,10-11,14H2,1H3,(H,28,30)(H,29,34);2-6H,7H2,1H3,(H,19,21);6-9H,1-5H3;1-2,7,9,14H,3-6,11H2;1,6,12H,(H,11,13);2*2H,1H2,(H,11,12);1-2H,(H2,9,11);1-2H,(H,10,11);;1H/p-1.

What are the key properties of CID 167578696?

CID 167578696 has a molecular weight of 2626.30 g/mol, XLogP of 13.24, 9 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167578696 is sourced from PubChem (CID 167578696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).