CID 160556320

C162H182BBr3F6N17O37S — CID 160556320

IUPAC—

SMILESCOCCBr.COCCN1CC2(CCOCC2)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O.COCCN1CC2(CCOCC2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.COCCN1CC2(CCOCC2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C1=O.NC1(CCC(=O)c2occc(=O)c2OCc2ccccc2)CCOCC1.NCC1(N)CCOCC1.NCc1ccc(F)cc1F.O=C(O)c1occc(=O)c1OCc1ccccc1.O=C1NCC2(CCOCC2)n2cc(Br)c(=O)c(OCc3ccccc3)c21.O=C1NCC2(CCOCC2)n2ccc(=O)c(OCc3ccccc3)c21.[B]=NS

InChIInChI=1S/C30H31F2N3O6.C23H25F2N3O6.C22H25BrN2O5.C20H23NO5.C19H19BrN2O4.C19H20N2O4.C13H10O5.C7H7F2N.C6H14N2O.C3H7BrO.BHNS/c1-39-14-11-34-19-30(9-12-40-13-10-30)35-17-23(28(37)33-16-21-7-8-22(31)15-24(21)32)26(36)27(25(35)29(34)38)41-18-20-5-3-2-4-6-20;1-33-9-6-27-13-23(4-7-34-8-5-23)28-12-16(19(29)20(30)18(28)22(27)32)21(31)26-11-14-2-3-15(24)10-17(14)25;1-28-12-9-24-15-22(7-10-29-11-8-22)25-13-17(23)19(26)20(18(25)21(24)27)30-14-16-5-3-2-4-6-16;21-20(9-12-24-13-10-20)8-6-16(22)18-19(17(23)7-11-25-18)26-14-15-4-2-1-3-5-15;20-14-10-22-15(18(24)21-12-19(22)6-8-25-9-7-19)17(16(14)23)26-11-13-4-2-1-3-5-13;22-15-6-9-21-16(17(15)25-12-14-4-2-1-3-5-14)18(23)20-13-19(21)7-10-24-11-8-19;14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9;8-6-2-1-5(4-10)7(9)3-6;7-5-6(8)1-3-9-4-2-6;1-5-3-2-4;1-2-3/h2-8,15,17H,9-14,16,18-19H2,1H3,(H,33,37);2-3,10,12,30H,4-9,11,13H2,1H3,(H,26,31);2-6,13H,7-12,14-15H2,1H3;1-5,7,11H,6,8-10,12-14,21H2;1-5,10H,6-9,11-12H2,(H,21,24);1-6,9H,7-8,10-13H2,(H,20,23);1-7H,8H2,(H,15,16);1-3H,4,10H2;1-5,7-8H2;2-3H2,1H3;3H

InChIKeyFGRRYVXYKOSGNG-UHFFFAOYSA-N

MW3355.90 g/mol

LogP18.22

Rot. Bonds42

About CID 160556320

CID 160556320 (PubChem CID 160556320) has the molecular formula C162H182BBr3F6N17O37S and a molecular weight of 3355.90 g/mol.

Molecular Properties

Compound Name	CID 160556320
PubChem CID	160556320
Molecular Formula	C162H182BBr3F6N17O37S
Molecular Weight	3355.90 g/mol
Exact Mass	3351.02
IUPAC Name	—
SMILES	COCCBr.COCCN1CC2(CCOCC2)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O.COCCN1CC2(CCOCC2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.COCCN1CC2(CCOCC2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C1=O.NC1(CCC(=O)c2occc(=O)c2OCc2ccccc2)CCOCC1.NCC1(N)CCOCC1.NCc1ccc(F)cc1F.O=C(O)c1occc(=O)c1OCc1ccccc1.O=C1NCC2(CCOCC2)n2cc(Br)c(=O)c(OCc3ccccc3)c21.O=C1NCC2(CCOCC2)n2ccc(=O)c(OCc3ccccc3)c21.[B]=NS
InChI	InChI=1S/C30H31F2N3O6.C23H25F2N3O6.C22H25BrN2O5.C20H23NO5.C19H19BrN2O4.C19H20N2O4.C13H10O5.C7H7F2N.C6H14N2O.C3H7BrO.BHNS/c1-39-14-11-34-19-30(9-12-40-13-10-30)35-17-23(28(37)33-16-21-7-8-22(31)15-24(21)32)26(36)27(25(35)29(34)38)41-18-20-5-3-2-4-6-20;1-33-9-6-27-13-23(4-7-34-8-5-23)28-12-16(19(29)20(30)18(28)22(27)32)21(31)26-11-14-2-3-15(24)10-17(14)25;1-28-12-9-24-15-22(7-10-29-11-8-22)25-13-17(23)19(26)20(18(25)21(24)27)30-14-16-5-3-2-4-6-16;21-20(9-12-24-13-10-20)8-6-16(22)18-19(17(23)7-11-25-18)26-14-15-4-2-1-3-5-15;20-14-10-22-15(18(24)21-12-19(22)6-8-25-9-7-19)17(16(14)23)26-11-13-4-2-1-3-5-13;22-15-6-9-21-16(17(15)25-12-14-4-2-1-3-5-14)18(23)20-13-19(21)7-10-24-11-8-19;14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9;8-6-2-1-5(4-10)7(9)3-6;7-5-6(8)1-3-9-4-2-6;1-5-3-2-4;1-2-3/h2-8,15,17H,9-14,16,18-19H2,1H3,(H,33,37);2-3,10,12,30H,4-9,11,13H2,1H3,(H,26,31);2-6,13H,7-12,14-15H2,1H3;1-5,7,11H,6,8-10,12-14,21H2;1-5,10H,6-9,11-12H2,(H,21,24);1-6,9H,7-8,10-13H2,(H,20,23);1-7H,8H2,(H,15,16);1-3H,4,10H2;1-5,7-8H2;2-3H2,1H3;3H
InChIKey	FGRRYVXYKOSGNG-UHFFFAOYSA-N
XLogP	18.22
TPSA	695.70 Å²
H-Bond Donors	11
H-Bond Acceptors	47
Rotatable Bonds	42
Heavy Atoms	227
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3355.90
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160556320?

The IUPAC name of CID 160556320 (CID 160556320) is not available.

What is the SMILES notation for CID 160556320?

The canonical SMILES for CID 160556320 is COCCBr.COCCN1CC2(CCOCC2)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O.COCCN1CC2(CCOCC2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.COCCN1CC2(CCOCC2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C1=O.NC1(CCC(=O)c2occc(=O)c2OCc2ccccc2)CCOCC1.NCC1(N)CCOCC1.NCc1ccc(F)cc1F.O=C(O)c1occc(=O)c1OCc1ccccc1.O=C1NCC2(CCOCC2)n2cc(Br)c(=O)c(OCc3ccccc3)c21.O=C1NCC2(CCOCC2)n2ccc(=O)c(OCc3ccccc3)c21.[B]=NS.

What is the InChIKey of CID 160556320?

The InChIKey is FGRRYVXYKOSGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O6.C23H25F2N3O6.C22H25BrN2O5.C20H23NO5.C19H19BrN2O4.C19H20N2O4.C13H10O5.C7H7F2N.C6H14N2O.C3H7BrO.BHNS/c1-39-14-11-34-19-30(9-12-40-13-10-30)35-17-23(28(37)33-16-21-7-8-22(31)15-24(21)32)26(36)27(25(35)29(34)38)41-18-20-5-3-2-4-6-20;1-33-9-6-27-13-23(4-7-34-8-5-23)28-12-16(19(29)20(30)18(28)22(27)32)21(31)26-11-14-2-3-15(24)10-17(14)25;1-28-12-9-24-15-22(7-10-29-11-8-22)25-13-17(23)19(26)20(18(25)21(24)27)30-14-16-5-3-2-4-6-16;21-20(9-12-24-13-10-20)8-6-16(22)18-19(17(23)7-11-25-18)26-14-15-4-2-1-3-5-15;20-14-10-22-15(18(24)21-12-19(22)6-8-25-9-7-19)17(16(14)23)26-11-13-4-2-1-3-5-13;22-15-6-9-21-16(17(15)25-12-14-4-2-1-3-5-14)18(23)20-13-19(21)7-10-24-11-8-19;14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9;8-6-2-1-5(4-10)7(9)3-6;7-5-6(8)1-3-9-4-2-6;1-5-3-2-4;1-2-3/h2-8,15,17H,9-14,16,18-19H2,1H3,(H,33,37);2-3,10,12,30H,4-9,11,13H2,1H3,(H,26,31);2-6,13H,7-12,14-15H2,1H3;1-5,7,11H,6,8-10,12-14,21H2;1-5,10H,6-9,11-12H2,(H,21,24);1-6,9H,7-8,10-13H2,(H,20,23);1-7H,8H2,(H,15,16);1-3H,4,10H2;1-5,7-8H2;2-3H2,1H3;3H.

What are the key properties of CID 160556320?

CID 160556320 has a molecular weight of 3355.90 g/mol, XLogP of 18.22, 42 rotatable bonds, 11 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160556320 is sourced from PubChem (CID 160556320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).