CID 159980888

C105H115BBr5Cl2F15N13O10S — CID 159980888

IUPAC—
SMILESCCC(=CCCl)CC.CCC(=CCN(C)c1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Br)cc1Br)CC.CCC(CC)c1cn(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(Br)cc12.CCC(CC)c1cn(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc12.CNc1cccc(-c2ccc(OC(F)(F)F)cc2OC)n1.CNc1cccc(Cl)n1.CNc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Br)cc1Br.[B]=NS
InChIInChI=1S/C22H25F3N2O2.C21H23Br2F3N2O2.C21H22BrF3N2O2.C14H11Br2F3N2O2.C14H13F3N2O2.C7H13Cl.C6H7ClN2.BHNS/c1-6-14(7-2)18-12-27(4)21-17(18)10-13(3)20(26-21)16-9-8-15(11-19(16)28-5)29-22(23,24)25;1-5-13(6-2)9-10-28(3)20-17(23)12-16(22)19(27-20)15-8-7-14(11-18(15)29-4)30-21(24,25)26;1-5-12(6-2)16-11-27(3)20-15(16)10-17(22)19(26-20)14-8-7-13(9-18(14)28-4)29-21(23,24)25;1-20-13-10(16)6-9(15)12(21-13)8-4-3-7(5-11(8)22-2)23-14(17,18)19;1-18-13-5-3-4-11(19-13)10-7-6-9(8-12(10)20-2)21-14(15,16)17;1-3-7(4-2)5-6-8;1-8-6-4-2-3-5(7)9-6;1-2-3/h8-12,14H,6-7H2,1-5H3;7-9,11-12H,5-6,10H2,1-4H3;7-12H,5-6H2,1-4H3;3-6H,1-2H3,(H,20,21);3-8H,1-2H3,(H,18,19);5H,3-4,6H2,1-2H3;2-4H,1H3,(H,8,9);3H
InChIKeyDOXSYRRDELTSRP-UHFFFAOYSA-N
MW2517.43 g/mol
LogP34.39
Rot. Bonds32

About CID 159980888

CID 159980888 (PubChem CID 159980888) has the molecular formula C105H115BBr5Cl2F15N13O10S and a molecular weight of 2517.43 g/mol.

Molecular Properties

Compound NameCID 159980888
PubChem CID159980888
Molecular FormulaC105H115BBr5Cl2F15N13O10S
Molecular Weight2517.43 g/mol
Exact Mass2510.38
IUPAC Name—
SMILESCCC(=CCCl)CC.CCC(=CCN(C)c1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Br)cc1Br)CC.CCC(CC)c1cn(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(Br)cc12.CCC(CC)c1cn(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc12.CNc1cccc(-c2ccc(OC(F)(F)F)cc2OC)n1.CNc1cccc(Cl)n1.CNc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Br)cc1Br.[B]=NS
InChIInChI=1S/C22H25F3N2O2.C21H23Br2F3N2O2.C21H22BrF3N2O2.C14H11Br2F3N2O2.C14H13F3N2O2.C7H13Cl.C6H7ClN2.BHNS/c1-6-14(7-2)18-12-27(4)21-17(18)10-13(3)20(26-21)16-9-8-15(11-19(16)28-5)29-22(23,24)25;1-5-13(6-2)9-10-28(3)20-17(23)12-16(22)19(27-20)15-8-7-14(11-18(15)29-4)30-21(24,25)26;1-5-12(6-2)16-11-27(3)20-15(16)10-17(22)19(26-20)14-8-7-13(9-18(14)28-4)29-21(23,24)25;1-20-13-10(16)6-9(15)12(21-13)8-4-3-7(5-11(8)22-2)23-14(17,18)19;1-18-13-5-3-4-11(19-13)10-7-6-9(8-12(10)20-2)21-14(15,16)17;1-3-7(4-2)5-6-8;1-8-6-4-2-3-5(7)9-6;1-2-3/h8-12,14H,6-7H2,1-5H3;7-9,11-12H,5-6,10H2,1-4H3;7-12H,5-6H2,1-4H3;3-6H,1-2H3,(H,20,21);3-8H,1-2H3,(H,18,19);5H,3-4,6H2,1-2H3;2-4H,1H3,(H,8,9);3H
InChIKeyDOXSYRRDELTSRP-UHFFFAOYSA-N
XLogP34.39
TPSA231.19 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002517.43
LogP ≤ 534.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159980888?
The IUPAC name of CID 159980888 (CID 159980888) is not available.
What is the SMILES notation for CID 159980888?
The canonical SMILES for CID 159980888 is CCC(=CCCl)CC.CCC(=CCN(C)c1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Br)cc1Br)CC.CCC(CC)c1cn(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(Br)cc12.CCC(CC)c1cn(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc12.CNc1cccc(-c2ccc(OC(F)(F)F)cc2OC)n1.CNc1cccc(Cl)n1.CNc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Br)cc1Br.[B]=NS.
What is the InChIKey of CID 159980888?
The InChIKey is DOXSYRRDELTSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2.C21H23Br2F3N2O2.C21H22BrF3N2O2.C14H11Br2F3N2O2.C14H13F3N2O2.C7H13Cl.C6H7ClN2.BHNS/c1-6-14(7-2)18-12-27(4)21-17(18)10-13(3)20(26-21)16-9-8-15(11-19(16)28-5)29-22(23,24)25;1-5-13(6-2)9-10-28(3)20-17(23)12-16(22)19(27-20)15-8-7-14(11-18(15)29-4)30-21(24,25)26;1-5-12(6-2)16-11-27(3)20-15(16)10-17(22)19(26-20)14-8-7-13(9-18(14)28-4)29-21(23,24)25;1-20-13-10(16)6-9(15)12(21-13)8-4-3-7(5-11(8)22-2)23-14(17,18)19;1-18-13-5-3-4-11(19-13)10-7-6-9(8-12(10)20-2)21-14(15,16)17;1-3-7(4-2)5-6-8;1-8-6-4-2-3-5(7)9-6;1-2-3/h8-12,14H,6-7H2,1-5H3;7-9,11-12H,5-6,10H2,1-4H3;7-12H,5-6H2,1-4H3;3-6H,1-2H3,(H,20,21);3-8H,1-2H3,(H,18,19);5H,3-4,6H2,1-2H3;2-4H,1H3,(H,8,9);3H.
What are the key properties of CID 159980888?
CID 159980888 has a molecular weight of 2517.43 g/mol, XLogP of 34.39, 32 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159980888 is sourced from PubChem (CID 159980888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).