CID 159635851

C122H88B20F4IN14O16 — CID 159635851

About CID 159635851

CID 159635851 (PubChem CID 159635851) has the molecular formula C122H88B20F4IN14O16 and a molecular weight of 2425.26 g/mol.

Molecular Properties

• Compound Name: CID 159635851
• PubChem CID: 159635851
• Molecular Formula: C122H88B20F4IN14O16
• Molecular Weight: 2425.26 g/mol
• Exact Mass: 2427.73
• IUPAC Name: —
• SMILES: C.C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.COC(=O)c1[nH]c2ccc3cccnc3c2c1-c1cccnc1OC.COC(=O)c1[nH]c2ccc3cccnc3c2c1I.COC(=O)c1c(-c2cccnc2OC)c2c3ncccc3ccc2n1Cc1ccc(F)cc1F.COC(=O)c1cc2c(ccc3cccnc32)[nH]1.COc1ncccc1B(O)O.O=C(O)c1c(-c2ccc[nH]c2=O)c2c3ncccc3ccc2n1Cc1ccc(F)cc1F.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
• InChI: InChI=1S/C26H19F2N3O3.C24H15F2N3O3.C19H15N3O3.C19H4.C13H9IN2O2.C13H10N2O2.C6H8BNO3.2CH4.B19/c1-33-25-18(6-4-12-30-25)21-22-20(10-8-15-5-3-11-29-23(15)22)31(24(21)26(32)34-2)14-16-7-9-17(27)13-19(16)28;25-15-7-5-14(17(26)11-15)12-29-18-8-6-13-3-1-9-27-21(13)20(18)19(22(29)24(31)32)16-4-2-10-28-23(16)30;1-24-18-12(6-4-10-21-18)14-15-13(22-17(14)19(23)25-2)8-7-11-5-3-9-20-16(11)15;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-18-13(17)12-10(14)9-8(16-12)5-4-7-3-2-6-15-11(7)9;1-17-13(16)11-7-9-10(15-11)5-4-8-3-2-6-14-12(8)9;1-11-6-5(7(9)10)3-2-4-8-6;;;1-11-16(10)19(17(12(2)3)13(4)5)18(14(6)7)15(8)9/h3-13H,14H2,1-2H3;1-11H,12H2,(H,28,30)(H,31,32);3-10,22H,1-2H3;1-2H2;2-6,16H,1H3;2-7,15H,1H3;2-4,9-10H,1H3;2*1H4
• InChIKey: OZMLRVTXVSKLRS-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 403.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2425.26
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159635851?

The IUPAC name of CID 159635851 (CID 159635851) is not available.

What is the SMILES notation for CID 159635851?

The canonical SMILES for CID 159635851 is C.C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.COC(=O)c1[nH]c2ccc3cccnc3c2c1-c1cccnc1OC.COC(=O)c1[nH]c2ccc3cccnc3c2c1I.COC(=O)c1c(-c2cccnc2OC)c2c3ncccc3ccc2n1Cc1ccc(F)cc1F.COC(=O)c1cc2c(ccc3cccnc32)[nH]1.COc1ncccc1B(O)O.O=C(O)c1c(-c2ccc[nH]c2=O)c2c3ncccc3ccc2n1Cc1ccc(F)cc1F.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].

What is the InChIKey of CID 159635851?

The InChIKey is OZMLRVTXVSKLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O3.C24H15F2N3O3.C19H15N3O3.C19H4.C13H9IN2O2.C13H10N2O2.C6H8BNO3.2CH4.B19/c1-33-25-18(6-4-12-30-25)21-22-20(10-8-15-5-3-11-29-23(15)22)31(24(21)26(32)34-2)14-16-7-9-17(27)13-19(16)28;25-15-7-5-14(17(26)11-15)12-29-18-8-6-13-3-1-9-27-21(13)20(18)19(22(29)24(31)32)16-4-2-10-28-23(16)30;1-24-18-12(6-4-10-21-18)14-15-13(22-17(14)19(23)25-2)8-7-11-5-3-9-20-16(11)15;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-18-13(17)12-10(14)9-8(16-12)5-4-7-3-2-6-15-11(7)9;1-17-13(16)11-7-9-10(15-11)5-4-8-3-2-6-14-12(8)9;1-11-6-5(7(9)10)3-2-4-8-6;;;1-11-16(10)19(17(12(2)3)13(4)5)18(14(6)7)15(8)9/h3-13H,14H2,1-2H3;1-11H,12H2,(H,28,30)(H,31,32);3-10,22H,1-2H3;1-2H2;2-6,16H,1H3;2-7,15H,1H3;2-4,9-10H,1H3;2*1H4;.

What are the key properties of CID 159635851?

CID 159635851 has a molecular weight of 2425.26 g/mol, XLogP of 15.37, 24 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159635851 is sourced from PubChem (CID 159635851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).