CID 159919992

C109H136B2Cl12F4K2N33O12S — CID 159919992

About CID 159919992

CID 159919992 (PubChem CID 159919992) has the molecular formula C109H136B2Cl12F4K2N33O12S and a molecular weight of 2734.83 g/mol.

Molecular Properties

• Compound Name: CID 159919992
• PubChem CID: 159919992
• Molecular Formula: C109H136B2Cl12F4K2N33O12S
• Molecular Weight: 2734.83 g/mol
• Exact Mass: 2727.65
• IUPAC Name: —
• SMILES: C.C=CB(F)F.C=Cc1ncnc(C=C)c1N.CCc1ncnc(CC)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1ncnc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1ncnc(CC)c1N.CCc1ncnc(CC)c1N.CCc1ncnc(CC)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.Nc1c(Cl)ncnc1Cl.O[B]Oc1ccccc1F.[2H]CS.[F-].[H-].[K+].[K+]
• InChI: InChI=1S/C25H31Cl2N7O3.C15H14Cl3N5O2.C15H13Cl2N5O2.C10H20N2O2.2C8H13N3.C8H9N3.C6H5BFO2.C6H3Cl3N2O.C4H3Cl2N3.C2H3BF2.CH4S.CH4.FH.2K.H/c1-7-17-19(18(8-2)29-13-28-17)34-22-15(11-16(26)20(27)30-22)21(31-23(34)35)33-10-9-32(12-14(33)3)24(36)37-25(4,5)6;1-3-9-11(10(4-2)20-6-19-9)21-15(25)23-14(24)7-5-8(16)13(18)22-12(7)17;1-3-9-11(10(4-2)19-6-18-9)22-13-7(14(23)21-15(22)24)5-8(16)12(17)20-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;3*1-3-6-8(9)7(4-2)11-5-10-6;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;5-3-2(7)4(6)9-1-8-3;1-2-3(4)5;1-2;;;;;/h11,13-14H,7-10,12H2,1-6H3;5-6H,3-4H2,1-2H3,(H2,21,23,24,25);5-6H,3-4H2,1-2H3,(H,21,23,24);8,11H,5-7H2,1-4H3;2*5H,3-4,9H2,1-2H3;3-5H,1-2,9H2;1-4,9H;1H,(H2,10,12);1H,7H2;2H,1H2;2H,1H3;1H4;1H;;;/q;;;;;;;;;;;;;;2*+1;-1/p-1/t14-;;;8-;;;;;;;;;;;;;/m0..0............./s1/i;;;;;;;;;;;1D
• InChIKey: OYCOGXLPHRFNAL-OOWGCTCTSA-M
• XLogP: 13.27
• TPSA: 630.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 21
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2734.83
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159919992?

The IUPAC name of CID 159919992 (CID 159919992) is not available.

What is the SMILES notation for CID 159919992?

The canonical SMILES for CID 159919992 is C.C=CB(F)F.C=Cc1ncnc(C=C)c1N.CCc1ncnc(CC)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1ncnc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1ncnc(CC)c1N.CCc1ncnc(CC)c1N.CCc1ncnc(CC)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.Nc1c(Cl)ncnc1Cl.O[B]Oc1ccccc1F.[2H]CS.[F-].[H-].[K+].[K+].

What is the InChIKey of CID 159919992?

The InChIKey is OYCOGXLPHRFNAL-OOWGCTCTSA-M. The full InChI is InChI=1S/C25H31Cl2N7O3.C15H14Cl3N5O2.C15H13Cl2N5O2.C10H20N2O2.2C8H13N3.C8H9N3.C6H5BFO2.C6H3Cl3N2O.C4H3Cl2N3.C2H3BF2.CH4S.CH4.FH.2K.H/c1-7-17-19(18(8-2)29-13-28-17)34-22-15(11-16(26)20(27)30-22)21(31-23(34)35)33-10-9-32(12-14(33)3)24(36)37-25(4,5)6;1-3-9-11(10(4-2)20-6-19-9)21-15(25)23-14(24)7-5-8(16)13(18)22-12(7)17;1-3-9-11(10(4-2)19-6-18-9)22-13-7(14(23)21-15(22)24)5-8(16)12(17)20-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;3*1-3-6-8(9)7(4-2)11-5-10-6;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;5-3-2(7)4(6)9-1-8-3;1-2-3(4)5;1-2;;;;;/h11,13-14H,7-10,12H2,1-6H3;5-6H,3-4H2,1-2H3,(H2,21,23,24,25);5-6H,3-4H2,1-2H3,(H,21,23,24);8,11H,5-7H2,1-4H3;2*5H,3-4,9H2,1-2H3;3-5H,1-2,9H2;1-4,9H;1H,(H2,10,12);1H,7H2;2H,1H2;2H,1H3;1H4;1H;;;/q;;;;;;;;;;;;;;2*+1;-1/p-1/t14-;;;8-;;;;;;;;;;;;;/m0..0............./s1/i;;;;;;;;;;;1D;;;;;.

What are the key properties of CID 159919992?

CID 159919992 has a molecular weight of 2734.83 g/mol, XLogP of 13.27, 21 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159919992 is sourced from PubChem (CID 159919992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).