CID 157360989

C129H175BBr2Cl3F3IN18O16S3 — CID 157360989

IUPAC—
SMILESC.C.C.CCC1CCC(N)CC1.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(NC)CC3)nc12.CCc1cc(Br)cc2cnc(I)nc12.CCc1cc(Br)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.COc1nc(C)ccc1[B]OC(C)(C)C(C)(C)O.O.O.O=CC(F)(F)F.Sc1ccccc1Cl
InChIInChI=1S/C35H42ClN5O5S.C30H34ClN5O3S.C22H31BrN4O2.C13H21BNO3.C10H8BrIN2.C8H17N.C6H5ClS.C2HF3O.3CH4.2H2O/c1-7-22-18-23(28-17-14-26(38-32(28)45-6)21-47(43,44)30-11-9-8-10-29(30)36)19-24-20-37-33(40-31(22)24)39-25-12-15-27(16-13-25)41(5)34(42)46-35(2,3)4;1-4-19-15-20(16-21-17-33-30(36-28(19)21)35-23-11-9-22(32-2)10-12-23)25-14-13-24(34-29(25)39-3)18-40(37,38)27-8-6-5-7-26(27)31;1-6-14-11-16(23)12-15-13-24-20(26-19(14)15)25-17-7-9-18(10-8-17)27(5)21(28)29-22(2,3)4;1-9-7-8-10(11(15-9)17-6)14-18-13(4,5)12(2,3)16;1-2-6-3-8(11)4-7-5-13-10(12)14-9(6)7;1-2-7-3-5-8(9)6-4-7;7-5-3-1-2-4-6(5)8;3-2(4,5)1-6;;;;;/h8-11,14,17-20,25,27H,7,12-13,15-16,21H2,1-6H3,(H,37,39,40);5-8,13-17,22-23,32H,4,9-12,18H2,1-3H3,(H,33,35,36);11-13,17-18H,6-10H2,1-5H3,(H,24,25,26);7-8,16H,1-6H3;3-5H,2H2,1H3;7-8H,2-6,9H2,1H3;1-4,8H;1H;3*1H4;2*1H2
InChIKeyDXZZPJNVYGXBOX-UHFFFAOYSA-N
MW2791.01 g/mol
LogP29.18
Rot. Bonds29

About CID 157360989

CID 157360989 (PubChem CID 157360989) has the molecular formula C129H175BBr2Cl3F3IN18O16S3 and a molecular weight of 2791.01 g/mol.

Molecular Properties

Compound NameCID 157360989
PubChem CID157360989
Molecular FormulaC129H175BBr2Cl3F3IN18O16S3
Molecular Weight2791.01 g/mol
Exact Mass2785.91
IUPAC Name—
SMILESC.C.C.CCC1CCC(N)CC1.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(NC)CC3)nc12.CCc1cc(Br)cc2cnc(I)nc12.CCc1cc(Br)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.COc1nc(C)ccc1[B]OC(C)(C)C(C)(C)O.O.O.O=CC(F)(F)F.Sc1ccccc1Cl
InChIInChI=1S/C35H42ClN5O5S.C30H34ClN5O3S.C22H31BrN4O2.C13H21BNO3.C10H8BrIN2.C8H17N.C6H5ClS.C2HF3O.3CH4.2H2O/c1-7-22-18-23(28-17-14-26(38-32(28)45-6)21-47(43,44)30-11-9-8-10-29(30)36)19-24-20-37-33(40-31(22)24)39-25-12-15-27(16-13-25)41(5)34(42)46-35(2,3)4;1-4-19-15-20(16-21-17-33-30(36-28(19)21)35-23-11-9-22(32-2)10-12-23)25-14-13-24(34-29(25)39-3)18-40(37,38)27-8-6-5-7-26(27)31;1-6-14-11-16(23)12-15-13-24-20(26-19(14)15)25-17-7-9-18(10-8-17)27(5)21(28)29-22(2,3)4;1-9-7-8-10(11(15-9)17-6)14-18-13(4,5)12(2,3)16;1-2-6-3-8(11)4-7-5-13-10(12)14-9(6)7;1-2-7-3-5-8(9)6-4-7;7-5-3-1-2-4-6(5)8;3-2(4,5)1-6;;;;;/h8-11,14,17-20,25,27H,7,12-13,15-16,21H2,1-6H3,(H,37,39,40);5-8,13-17,22-23,32H,4,9-12,18H2,1-3H3,(H,33,35,36);11-13,17-18H,6-10H2,1-5H3,(H,24,25,26);7-8,16H,1-6H3;3-5H,2H2,1H3;7-8H,2-6,9H2,1H3;1-4,8H;1H;3*1H4;2*1H2
InChIKeyDXZZPJNVYGXBOX-UHFFFAOYSA-N
XLogP29.18
TPSA480.51 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002791.01
LogP ≤ 529.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157360989?
The IUPAC name of CID 157360989 (CID 157360989) is not available.
What is the SMILES notation for CID 157360989?
The canonical SMILES for CID 157360989 is C.C.C.CCC1CCC(N)CC1.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(NC)CC3)nc12.CCc1cc(Br)cc2cnc(I)nc12.CCc1cc(Br)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.COc1nc(C)ccc1[B]OC(C)(C)C(C)(C)O.O.O.O=CC(F)(F)F.Sc1ccccc1Cl.
What is the InChIKey of CID 157360989?
The InChIKey is DXZZPJNVYGXBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN5O5S.C30H34ClN5O3S.C22H31BrN4O2.C13H21BNO3.C10H8BrIN2.C8H17N.C6H5ClS.C2HF3O.3CH4.2H2O/c1-7-22-18-23(28-17-14-26(38-32(28)45-6)21-47(43,44)30-11-9-8-10-29(30)36)19-24-20-37-33(40-31(22)24)39-25-12-15-27(16-13-25)41(5)34(42)46-35(2,3)4;1-4-19-15-20(16-21-17-33-30(36-28(19)21)35-23-11-9-22(32-2)10-12-23)25-14-13-24(34-29(25)39-3)18-40(37,38)27-8-6-5-7-26(27)31;1-6-14-11-16(23)12-15-13-24-20(26-19(14)15)25-17-7-9-18(10-8-17)27(5)21(28)29-22(2,3)4;1-9-7-8-10(11(15-9)17-6)14-18-13(4,5)12(2,3)16;1-2-6-3-8(11)4-7-5-13-10(12)14-9(6)7;1-2-7-3-5-8(9)6-4-7;7-5-3-1-2-4-6(5)8;3-2(4,5)1-6;;;;;/h8-11,14,17-20,25,27H,7,12-13,15-16,21H2,1-6H3,(H,37,39,40);5-8,13-17,22-23,32H,4,9-12,18H2,1-3H3,(H,33,35,36);11-13,17-18H,6-10H2,1-5H3,(H,24,25,26);7-8,16H,1-6H3;3-5H,2H2,1H3;7-8H,2-6,9H2,1H3;1-4,8H;1H;3*1H4;2*1H2.
What are the key properties of CID 157360989?
CID 157360989 has a molecular weight of 2791.01 g/mol, XLogP of 29.18, 29 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157360989 is sourced from PubChem (CID 157360989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).