CID 158740415

C124H79BBr6Cl4N4O9PS4 — CID 158740415

About CID 158740415

CID 158740415 (PubChem CID 158740415) has the molecular formula C124H79BBr6Cl4N4O9PS4 and a molecular weight of 2560.30 g/mol.

Molecular Properties

• Compound Name: CID 158740415
• PubChem CID: 158740415
• Molecular Formula: C124H79BBr6Cl4N4O9PS4
• Molecular Weight: 2560.30 g/mol
• Exact Mass: 2550.84
• IUPAC Name: —
• SMILES: Brc1cc(Br)cc(-c2nc3ccccc3c3c2sc2ccccc23)c1.C1CCOC1.Nc1ccccc1-c1csc2ccccc12.O=C(Cl)c1cc(Br)cc(Br)c1.O=C(Nc1ccccc1-c1csc2ccccc12)c1cc(Br)cc(Br)c1.O=P(Cl)(Cl)Cl.O[B]Oc1cccc2c1oc1ccccc12.c1ccc2c(c1)nc(-c1cc(-c3cccc4c3oc3ccccc34)cc(-c3cccc4c3oc3ccccc34)c1)c1sc3ccccc3c12
• InChI: InChI=1S/C45H25NO2S.C21H13Br2NOS.C21H11Br2NS.C14H11NS.C12H8BO3.C7H3Br2ClO.C4H8O.Cl3OP/c1-5-19-37-35(13-1)41-36-14-4-8-22-40(36)49-45(41)42(46-37)28-24-26(29-15-9-17-33-31-11-2-6-20-38(31)47-43(29)33)23-27(25-28)30-16-10-18-34-32-12-3-7-21-39(32)48-44(30)34;22-14-9-13(10-15(23)11-14)21(25)24-19-7-3-1-5-16(19)18-12-26-20-8-4-2-6-17(18)20;22-13-9-12(10-14(23)11-13)20-21-19(15-5-1-3-7-17(15)24-20)16-6-2-4-8-18(16)25-21;15-13-7-3-1-5-10(13)12-9-16-14-8-4-2-6-11(12)14;14-13-16-11-7-3-5-9-8-4-1-2-6-10(8)15-12(9)11;8-5-1-4(7(10)11)2-6(9)3-5;1-2-4-5-3-1;1-5(2,3)4/h1-25H;1-12H,(H,24,25);1-11H;1-9H,15H2;1-7,14H;1-3H;1-4H2
• InChIKey: UUHUZFUQRODPNS-UHFFFAOYSA-N
• XLogP: 42.38
• TPSA: 193.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2560.30
LogP ≤ 5	42.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158740415?

The IUPAC name of CID 158740415 (CID 158740415) is not available.

What is the SMILES notation for CID 158740415?

The canonical SMILES for CID 158740415 is Brc1cc(Br)cc(-c2nc3ccccc3c3c2sc2ccccc23)c1.C1CCOC1.Nc1ccccc1-c1csc2ccccc12.O=C(Cl)c1cc(Br)cc(Br)c1.O=C(Nc1ccccc1-c1csc2ccccc12)c1cc(Br)cc(Br)c1.O=P(Cl)(Cl)Cl.O[B]Oc1cccc2c1oc1ccccc12.c1ccc2c(c1)nc(-c1cc(-c3cccc4c3oc3ccccc34)cc(-c3cccc4c3oc3ccccc34)c1)c1sc3ccccc3c12.

What is the InChIKey of CID 158740415?

The InChIKey is UUHUZFUQRODPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25NO2S.C21H13Br2NOS.C21H11Br2NS.C14H11NS.C12H8BO3.C7H3Br2ClO.C4H8O.Cl3OP/c1-5-19-37-35(13-1)41-36-14-4-8-22-40(36)49-45(41)42(46-37)28-24-26(29-15-9-17-33-31-11-2-6-20-38(31)47-43(29)33)23-27(25-28)30-16-10-18-34-32-12-3-7-21-39(32)48-44(30)34;22-14-9-13(10-15(23)11-14)21(25)24-19-7-3-1-5-16(19)18-12-26-20-8-4-2-6-17(18)20;22-13-9-12(10-14(23)11-13)20-21-19(15-5-1-3-7-17(15)24-20)16-6-2-4-8-18(16)25-21;15-13-7-3-1-5-10(13)12-9-16-14-8-4-2-6-11(12)14;14-13-16-11-7-3-5-9-8-4-1-2-6-10(8)15-12(9)11;8-5-1-4(7(10)11)2-6(9)3-5;1-2-4-5-3-1;1-5(2,3)4/h1-25H;1-12H,(H,24,25);1-11H;1-9H,15H2;1-7,14H;1-3H;1-4H2;.

What are the key properties of CID 158740415?

CID 158740415 has a molecular weight of 2560.30 g/mol, XLogP of 42.38, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158740415 is sourced from PubChem (CID 158740415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).