CID 157299779

C120H170B2BrCl5F15N22NaO18PPd2S — CID 157299779

IUPAC—
SMILESC.CCC(N)CC.CCc1c(NC(CC)CC)ncc(-c2ccc(OC(F)(F)F)cc2OC)[n+]1[O-].CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(CC)CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NC(CC)CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)cnc1NC(CC)CC.CCc1nc(Br)cnc1NC(CC)CC.CCc1nccnc1Cl.CCc1nccnc1NC(CC)CC.COc1cc(OC(F)(F)F)ccc1B(O)O.C[O-].O=P(Cl)(Cl)Cl.O=[Pd].O=[Pd].[B]=NS.[Na+]
InChIInChI=1S/C20H26F3N3O3.C19H23ClF3N3O2.C19H24F3N3O3.C19H24F3N3O2.C11H18BrN3.C11H19N3.C8H8BF3O4.C6H7ClN2.C5H13N.CH3O.CH4.BHNS.Cl3OP.Na.2O.2Pd/c1-6-12(7-2)24-18-15(8-3)25-17(19(26-18)28-5)14-10-9-13(11-16(14)27-4)29-20(21,22)23;1-5-11(6-2)24-18-14(7-3)25-16(17(20)26-18)13-9-8-12(10-15(13)27-4)28-19(21,22)23;1-5-12(6-2)24-18-15(7-3)25(26)16(11-23-18)14-9-8-13(10-17(14)27-4)28-19(20,21)22;1-5-12(6-2)24-18-15(7-3)25-16(11-23-18)14-9-8-13(10-17(14)26-4)27-19(20,21)22;1-4-8(5-2)14-11-9(6-3)15-10(12)7-13-11;1-4-9(5-2)14-11-10(6-3)12-7-8-13-11;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-2-5-6(7)9-4-3-8-5;1-3-5(6)4-2;1-2;;1-2-3;1-5(2,3)4;;;;;/h9-12H,6-8H2,1-5H3,(H,24,26);8-11H,5-7H2,1-4H3,(H,24,26);8-12H,5-7H2,1-4H3,(H,23,24);8-12H,5-7H2,1-4H3,(H,23,24);7-8H,4-6H2,1-3H3,(H,13,14);7-9H,4-6H2,1-3H3,(H,13,14);2-4,13-14H,1H3;3-4H,2H2,1H3;5H,3-4,6H2,1-2H3;1H3;1H4;3H;;;;;;/q;;;;;;;;;-1;;;;+1;;;;
InChIKeySSTQKIGSFLSMPQ-UHFFFAOYSA-N
MW3071.45 g/mol
LogP29.26
Rot. Bonds49

About CID 157299779

CID 157299779 (PubChem CID 157299779) has the molecular formula C120H170B2BrCl5F15N22NaO18PPd2S and a molecular weight of 3071.45 g/mol.

Molecular Properties

Compound NameCID 157299779
PubChem CID157299779
Molecular FormulaC120H170B2BrCl5F15N22NaO18PPd2S
Molecular Weight3071.45 g/mol
Exact Mass3065.81
IUPAC Name—
SMILESC.CCC(N)CC.CCc1c(NC(CC)CC)ncc(-c2ccc(OC(F)(F)F)cc2OC)[n+]1[O-].CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(CC)CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NC(CC)CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)cnc1NC(CC)CC.CCc1nc(Br)cnc1NC(CC)CC.CCc1nccnc1Cl.CCc1nccnc1NC(CC)CC.COc1cc(OC(F)(F)F)ccc1B(O)O.C[O-].O=P(Cl)(Cl)Cl.O=[Pd].O=[Pd].[B]=NS.[Na+]
InChIInChI=1S/C20H26F3N3O3.C19H23ClF3N3O2.C19H24F3N3O3.C19H24F3N3O2.C11H18BrN3.C11H19N3.C8H8BF3O4.C6H7ClN2.C5H13N.CH3O.CH4.BHNS.Cl3OP.Na.2O.2Pd/c1-6-12(7-2)24-18-15(8-3)25-17(19(26-18)28-5)14-10-9-13(11-16(14)27-4)29-20(21,22)23;1-5-11(6-2)24-18-14(7-3)25-16(17(20)26-18)13-9-8-12(10-15(13)27-4)28-19(21,22)23;1-5-12(6-2)24-18-15(7-3)25(26)16(11-23-18)14-9-8-13(10-17(14)27-4)28-19(20,21)22;1-5-12(6-2)24-18-15(7-3)25-16(11-23-18)14-9-8-13(10-17(14)26-4)27-19(20,21)22;1-4-8(5-2)14-11-9(6-3)15-10(12)7-13-11;1-4-9(5-2)14-11-10(6-3)12-7-8-13-11;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-2-5-6(7)9-4-3-8-5;1-3-5(6)4-2;1-2;;1-2-3;1-5(2,3)4;;;;;/h9-12H,6-8H2,1-5H3,(H,24,26);8-11H,5-7H2,1-4H3,(H,24,26);8-12H,5-7H2,1-4H3,(H,23,24);8-12H,5-7H2,1-4H3,(H,23,24);7-8H,4-6H2,1-3H3,(H,13,14);7-9H,4-6H2,1-3H3,(H,13,14);2-4,13-14H,1H3;3-4H,2H2,1H3;5H,3-4,6H2,1-2H3;1H3;1H4;3H;;;;;;/q;;;;;;;;;-1;;;;+1;;;;
InChIKeySSTQKIGSFLSMPQ-UHFFFAOYSA-N
XLogP29.26
TPSA521.33 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds49
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003071.45
LogP ≤ 529.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 157299779 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157299779?
The IUPAC name of CID 157299779 (CID 157299779) is not available.
What is the SMILES notation for CID 157299779?
The canonical SMILES for CID 157299779 is C.CCC(N)CC.CCc1c(NC(CC)CC)ncc(-c2ccc(OC(F)(F)F)cc2OC)[n+]1[O-].CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(CC)CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NC(CC)CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)cnc1NC(CC)CC.CCc1nc(Br)cnc1NC(CC)CC.CCc1nccnc1Cl.CCc1nccnc1NC(CC)CC.COc1cc(OC(F)(F)F)ccc1B(O)O.C[O-].O=P(Cl)(Cl)Cl.O=[Pd].O=[Pd].[B]=NS.[Na+].
What is the InChIKey of CID 157299779?
The InChIKey is SSTQKIGSFLSMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3.C19H23ClF3N3O2.C19H24F3N3O3.C19H24F3N3O2.C11H18BrN3.C11H19N3.C8H8BF3O4.C6H7ClN2.C5H13N.CH3O.CH4.BHNS.Cl3OP.Na.2O.2Pd/c1-6-12(7-2)24-18-15(8-3)25-17(19(26-18)28-5)14-10-9-13(11-16(14)27-4)29-20(21,22)23;1-5-11(6-2)24-18-14(7-3)25-16(17(20)26-18)13-9-8-12(10-15(13)27-4)28-19(21,22)23;1-5-12(6-2)24-18-15(7-3)25(26)16(11-23-18)14-9-8-13(10-17(14)27-4)28-19(20,21)22;1-5-12(6-2)24-18-15(7-3)25-16(11-23-18)14-9-8-13(10-17(14)26-4)27-19(20,21)22;1-4-8(5-2)14-11-9(6-3)15-10(12)7-13-11;1-4-9(5-2)14-11-10(6-3)12-7-8-13-11;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-2-5-6(7)9-4-3-8-5;1-3-5(6)4-2;1-2;;1-2-3;1-5(2,3)4;;;;;/h9-12H,6-8H2,1-5H3,(H,24,26);8-11H,5-7H2,1-4H3,(H,24,26);8-12H,5-7H2,1-4H3,(H,23,24);8-12H,5-7H2,1-4H3,(H,23,24);7-8H,4-6H2,1-3H3,(H,13,14);7-9H,4-6H2,1-3H3,(H,13,14);2-4,13-14H,1H3;3-4H,2H2,1H3;5H,3-4,6H2,1-2H3;1H3;1H4;3H;;;;;;/q;;;;;;;;;-1;;;;+1;;;;.
What are the key properties of CID 157299779?
CID 157299779 has a molecular weight of 3071.45 g/mol, XLogP of 29.26, 49 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157299779 is sourced from PubChem (CID 157299779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).