CID 160817393

C166H207BBr2F4N32NaO22Sn — CID 160817393

IUPAC—
SMILESBrc1ccc(CN2CCOCC2)cn1.C1COCCN1.C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1ccc(CN2CCOCC2)cn1.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)NCc1ccc(-c2ccnc3nc(-c4ccc(CN5CCOCC5)cn4)[nH]c23)cc1F.CC(C)(C)c1noc(C(=O)CCc2ccc(-c3ccnc4nc(-c5ccc(CN6CCOCC6)cn5)[nH]c34)cc2F)n1.CCc1ccc(-c2ccnc(N)c2N)cc1F.COC(=O)c1nc(C(C)(C)C)no1.NCc1ccc(-c2ccnc3nc(-c4ccc(CN5CCOCC5)cn4)[nH]c23)cc1F.O=Cc1ccc(Br)nc1.O=Cc1ccc(CN2CCOCC2)cn1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C31H32FN7O3.C28H31FN6O3.C23H23FN6O.C13H14FN3.C12H16N2O.C11H14N2O2.C10H13BrN2O.C8H12N2O3.C6H4BrNO.C4H9NO.C4H6O4.3C4H9.C2H3BO2.C2H3.Na.Sn/c1-31(2,3)30-37-29(42-38-30)25(40)9-7-20-5-6-21(16-23(20)32)22-10-11-33-28-26(22)35-27(36-28)24-8-4-19(17-34-24)18-39-12-14-41-15-13-39;1-28(2,3)38-27(36)32-16-20-6-5-19(14-22(20)29)21-8-9-30-26-24(21)33-25(34-26)23-7-4-18(15-31-23)17-35-10-12-37-13-11-35;24-19-11-16(2-3-17(19)12-25)18-5-6-26-23-21(18)28-22(29-23)20-4-1-15(13-27-20)14-30-7-9-31-10-8-30;1-2-8-3-4-9(7-11(8)14)10-5-6-17-13(16)12(10)15;1-2-12-4-3-11(9-13-12)10-14-5-7-15-8-6-14;14-9-11-2-1-10(7-12-11)8-13-3-5-15-6-4-13;11-10-2-1-9(7-12-10)8-13-3-5-14-6-4-13;1-8(2,3)7-9-5(13-10-7)6(11)12-4;7-6-2-1-5(4-9)3-8-6;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;3*1-3-4-2;1-2(4)5-3;1-2;;/h4-6,8,10-11,16-17H,7,9,12-15,18H2,1-3H3,(H,33,35,36);4-9,14-15H,10-13,16-17H2,1-3H3,(H,32,36)(H,30,33,34);1-6,11,13H,7-10,12,14,25H2,(H,26,28,29);3-7H,2,15H2,1H3,(H2,16,17);2-4,9H,1,5-8,10H2;1-2,7,9H,3-6,8H2;1-2,7H,3-6,8H2;1-4H3;1-4H;5H,1-4H2;1-2H3;3*1,3-4H2,2H3;1H3;1H,2H2;;/q;;;;;;;;;;;;;;-1;;+1;
InChIKeyMEYLUMPVSYEIJD-UHFFFAOYSA-N
MW3391.00 g/mol
LogP24.17
Rot. Bonds41

About CID 160817393

CID 160817393 (PubChem CID 160817393) has the molecular formula C166H207BBr2F4N32NaO22Sn and a molecular weight of 3391.00 g/mol.

Molecular Properties

Compound NameCID 160817393
PubChem CID160817393
Molecular FormulaC166H207BBr2F4N32NaO22Sn
Molecular Weight3391.00 g/mol
Exact Mass3388.34
IUPAC Name—
SMILESBrc1ccc(CN2CCOCC2)cn1.C1COCCN1.C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1ccc(CN2CCOCC2)cn1.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)NCc1ccc(-c2ccnc3nc(-c4ccc(CN5CCOCC5)cn4)[nH]c23)cc1F.CC(C)(C)c1noc(C(=O)CCc2ccc(-c3ccnc4nc(-c5ccc(CN6CCOCC6)cn5)[nH]c34)cc2F)n1.CCc1ccc(-c2ccnc(N)c2N)cc1F.COC(=O)c1nc(C(C)(C)C)no1.NCc1ccc(-c2ccnc3nc(-c4ccc(CN5CCOCC5)cn4)[nH]c23)cc1F.O=Cc1ccc(Br)nc1.O=Cc1ccc(CN2CCOCC2)cn1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C31H32FN7O3.C28H31FN6O3.C23H23FN6O.C13H14FN3.C12H16N2O.C11H14N2O2.C10H13BrN2O.C8H12N2O3.C6H4BrNO.C4H9NO.C4H6O4.3C4H9.C2H3BO2.C2H3.Na.Sn/c1-31(2,3)30-37-29(42-38-30)25(40)9-7-20-5-6-21(16-23(20)32)22-10-11-33-28-26(22)35-27(36-28)24-8-4-19(17-34-24)18-39-12-14-41-15-13-39;1-28(2,3)38-27(36)32-16-20-6-5-19(14-22(20)29)21-8-9-30-26-24(21)33-25(34-26)23-7-4-18(15-31-23)17-35-10-12-37-13-11-35;24-19-11-16(2-3-17(19)12-25)18-5-6-26-23-21(18)28-22(29-23)20-4-1-15(13-27-20)14-30-7-9-31-10-8-30;1-2-8-3-4-9(7-11(8)14)10-5-6-17-13(16)12(10)15;1-2-12-4-3-11(9-13-12)10-14-5-7-15-8-6-14;14-9-11-2-1-10(7-12-11)8-13-3-5-15-6-4-13;11-10-2-1-9(7-12-10)8-13-3-5-14-6-4-13;1-8(2,3)7-9-5(13-10-7)6(11)12-4;7-6-2-1-5(4-9)3-8-6;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;3*1-3-4-2;1-2(4)5-3;1-2;;/h4-6,8,10-11,16-17H,7,9,12-15,18H2,1-3H3,(H,33,35,36);4-9,14-15H,10-13,16-17H2,1-3H3,(H,32,36)(H,30,33,34);1-6,11,13H,7-10,12,14,25H2,(H,26,28,29);3-7H,2,15H2,1H3,(H2,16,17);2-4,9H,1,5-8,10H2;1-2,7,9H,3-6,8H2;1-2,7H,3-6,8H2;1-4H3;1-4H;5H,1-4H2;1-2H3;3*1,3-4H2,2H3;1H3;1H,2H2;;/q;;;;;;;;;;;;;;-1;;+1;
InChIKeyMEYLUMPVSYEIJD-UHFFFAOYSA-N
XLogP24.17
TPSA674.55 Ų
H-Bond Donors8
H-Bond Acceptors50
Rotatable Bonds41
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003391.00
LogP ≤ 524.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160817393?
The IUPAC name of CID 160817393 (CID 160817393) is not available.
What is the SMILES notation for CID 160817393?
The canonical SMILES for CID 160817393 is Brc1ccc(CN2CCOCC2)cn1.C1COCCN1.C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1ccc(CN2CCOCC2)cn1.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)NCc1ccc(-c2ccnc3nc(-c4ccc(CN5CCOCC5)cn4)[nH]c23)cc1F.CC(C)(C)c1noc(C(=O)CCc2ccc(-c3ccnc4nc(-c5ccc(CN6CCOCC6)cn5)[nH]c34)cc2F)n1.CCc1ccc(-c2ccnc(N)c2N)cc1F.COC(=O)c1nc(C(C)(C)C)no1.NCc1ccc(-c2ccnc3nc(-c4ccc(CN5CCOCC5)cn4)[nH]c23)cc1F.O=Cc1ccc(Br)nc1.O=Cc1ccc(CN2CCOCC2)cn1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 160817393?
The InChIKey is MEYLUMPVSYEIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O3.C28H31FN6O3.C23H23FN6O.C13H14FN3.C12H16N2O.C11H14N2O2.C10H13BrN2O.C8H12N2O3.C6H4BrNO.C4H9NO.C4H6O4.3C4H9.C2H3BO2.C2H3.Na.Sn/c1-31(2,3)30-37-29(42-38-30)25(40)9-7-20-5-6-21(16-23(20)32)22-10-11-33-28-26(22)35-27(36-28)24-8-4-19(17-34-24)18-39-12-14-41-15-13-39;1-28(2,3)38-27(36)32-16-20-6-5-19(14-22(20)29)21-8-9-30-26-24(21)33-25(34-26)23-7-4-18(15-31-23)17-35-10-12-37-13-11-35;24-19-11-16(2-3-17(19)12-25)18-5-6-26-23-21(18)28-22(29-23)20-4-1-15(13-27-20)14-30-7-9-31-10-8-30;1-2-8-3-4-9(7-11(8)14)10-5-6-17-13(16)12(10)15;1-2-12-4-3-11(9-13-12)10-14-5-7-15-8-6-14;14-9-11-2-1-10(7-12-11)8-13-3-5-15-6-4-13;11-10-2-1-9(7-12-10)8-13-3-5-14-6-4-13;1-8(2,3)7-9-5(13-10-7)6(11)12-4;7-6-2-1-5(4-9)3-8-6;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;3*1-3-4-2;1-2(4)5-3;1-2;;/h4-6,8,10-11,16-17H,7,9,12-15,18H2,1-3H3,(H,33,35,36);4-9,14-15H,10-13,16-17H2,1-3H3,(H,32,36)(H,30,33,34);1-6,11,13H,7-10,12,14,25H2,(H,26,28,29);3-7H,2,15H2,1H3,(H2,16,17);2-4,9H,1,5-8,10H2;1-2,7,9H,3-6,8H2;1-2,7H,3-6,8H2;1-4H3;1-4H;5H,1-4H2;1-2H3;3*1,3-4H2,2H3;1H3;1H,2H2;;/q;;;;;;;;;;;;;;-1;;+1;.
What are the key properties of CID 160817393?
CID 160817393 has a molecular weight of 3391.00 g/mol, XLogP of 24.17, 41 rotatable bonds, 8 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160817393 is sourced from PubChem (CID 160817393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).