CID 161038378

C107H123BBr5Cl2F15N13O10S — CID 161038378

IUPAC—
SMILESC.C.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
InChIInChI=1S/C22H25F3N2O2.C21H23Br2F3N2O2.C21H22BrF3N2O2.C14H11Br2F3N2O2.C14H13F3N2O2.C7H13Cl.C6H7ClN2.2CH4.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);2*1H4;3H
InChIKeyGJUJTHRDVPPCMQ-UHFFFAOYSA-N
MW2549.52 g/mol
LogP35.66
Rot. Bonds32

About CID 161038378

CID 161038378 (PubChem CID 161038378) has the molecular formula C107H123BBr5Cl2F15N13O10S and a molecular weight of 2549.52 g/mol.

Molecular Properties

Compound NameCID 161038378
PubChem CID161038378
Molecular FormulaC107H123BBr5Cl2F15N13O10S
Molecular Weight2549.52 g/mol
Exact Mass2542.44
IUPAC Name—
SMILESC.C.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
InChIInChI=1S/C22H25F3N2O2.C21H23Br2F3N2O2.C21H22BrF3N2O2.C14H11Br2F3N2O2.C14H13F3N2O2.C7H13Cl.C6H7ClN2.2CH4.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);2*1H4;3H
InChIKeyGJUJTHRDVPPCMQ-UHFFFAOYSA-N
XLogP35.66
TPSA231.19 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002549.52
LogP ≤ 535.66
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 161038378?
The IUPAC name of CID 161038378 (CID 161038378) is not available.
What is the SMILES notation for CID 161038378?
The canonical SMILES for CID 161038378 is C.C.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 161038378?
The InChIKey is GJUJTHRDVPPCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2.C21H23Br2F3N2O2.C21H22BrF3N2O2.C14H11Br2F3N2O2.C14H13F3N2O2.C7H13Cl.C6H7ClN2.2CH4.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);2*1H4;3H.
What are the key properties of CID 161038378?
CID 161038378 has a molecular weight of 2549.52 g/mol, XLogP of 35.66, 32 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161038378 is sourced from PubChem (CID 161038378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).