CID 159201640

C133H130BBr4Cl3F4N16O21 — CID 159201640

IUPAC—
SMILESBrc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)O)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(C)=O)cn1.Cl.O.O.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[B]c1cnc(OC)nc1
InChIInChI=1S/C34H28ClF2N5O4.C18H17N3O3.C17H15ClF2N2O.C17H15N3O4.C16H18BrNO3.C11H9BrO.C9H7Br.C6H11BrO2.C5H5BN2O.ClH.2H2O/c1-19(43)26-17-41(29-11-10-20(12-25(26)29)21-14-38-34(46-2)39-15-21)18-31(44)42-16-22(36)13-30(42)33(45)40-28-9-5-7-24(32(28)37)23-6-3-4-8-27(23)35;1-11(22)9-21-10-16(12(2)23)15-6-13(4-5-17(15)21)14-7-19-18(24-3)20-8-14;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(21)14-8-20(9-16(22)23)15-4-3-11(5-13(14)15)12-6-18-17(24-2)19-7-12;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-9-5-7-2-4(6)3-8-5;;;/h3-12,14-15,17,22,30H,13,16,18H2,1-2H3,(H,40,45);4-8,10H,9H2,1-3H3;1-7,10,15,21H,8-9H2,(H,22,23);3-8H,9H2,1-2H3,(H,22,23);5-8H,9H2,1-4H3;2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;2-3H,1H3;1H;2*1H2/t22-,30+;;10-,15+;;;;;;;;;/m1.1........./s1
InChIKeyJQFYAIGKHSUDAM-OLSLAPDVSA-N
MW2801.37 g/mol
LogP25.14
Rot. Bonds27

About CID 159201640

CID 159201640 (PubChem CID 159201640) has the molecular formula C133H130BBr4Cl3F4N16O21 and a molecular weight of 2801.37 g/mol.

Molecular Properties

Compound NameCID 159201640
PubChem CID159201640
Molecular FormulaC133H130BBr4Cl3F4N16O21
Molecular Weight2801.37 g/mol
Exact Mass2794.54
IUPAC Name—
SMILESBrc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)O)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(C)=O)cn1.Cl.O.O.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[B]c1cnc(OC)nc1
InChIInChI=1S/C34H28ClF2N5O4.C18H17N3O3.C17H15ClF2N2O.C17H15N3O4.C16H18BrNO3.C11H9BrO.C9H7Br.C6H11BrO2.C5H5BN2O.ClH.2H2O/c1-19(43)26-17-41(29-11-10-20(12-25(26)29)21-14-38-34(46-2)39-15-21)18-31(44)42-16-22(36)13-30(42)33(45)40-28-9-5-7-24(32(28)37)23-6-3-4-8-27(23)35;1-11(22)9-21-10-16(12(2)23)15-6-13(4-5-17(15)21)14-7-19-18(24-3)20-8-14;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(21)14-8-20(9-16(22)23)15-4-3-11(5-13(14)15)12-6-18-17(24-2)19-7-12;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-9-5-7-2-4(6)3-8-5;;;/h3-12,14-15,17,22,30H,13,16,18H2,1-2H3,(H,40,45);4-8,10H,9H2,1-3H3;1-7,10,15,21H,8-9H2,(H,22,23);3-8H,9H2,1-2H3,(H,22,23);5-8H,9H2,1-4H3;2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;2-3H,1H3;1H;2*1H2/t22-,30+;;10-,15+;;;;;;;;;/m1.1........./s1
InChIKeyJQFYAIGKHSUDAM-OLSLAPDVSA-N
XLogP25.14
TPSA505.62 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds27
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002801.37
LogP ≤ 525.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159201640?
The IUPAC name of CID 159201640 (CID 159201640) is not available.
What is the SMILES notation for CID 159201640?
The canonical SMILES for CID 159201640 is Brc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)O)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(C)=O)cn1.Cl.O.O.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[B]c1cnc(OC)nc1.
What is the InChIKey of CID 159201640?
The InChIKey is JQFYAIGKHSUDAM-OLSLAPDVSA-N. The full InChI is InChI=1S/C34H28ClF2N5O4.C18H17N3O3.C17H15ClF2N2O.C17H15N3O4.C16H18BrNO3.C11H9BrO.C9H7Br.C6H11BrO2.C5H5BN2O.ClH.2H2O/c1-19(43)26-17-41(29-11-10-20(12-25(26)29)21-14-38-34(46-2)39-15-21)18-31(44)42-16-22(36)13-30(42)33(45)40-28-9-5-7-24(32(28)37)23-6-3-4-8-27(23)35;1-11(22)9-21-10-16(12(2)23)15-6-13(4-5-17(15)21)14-7-19-18(24-3)20-8-14;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(21)14-8-20(9-16(22)23)15-4-3-11(5-13(14)15)12-6-18-17(24-2)19-7-12;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-9-5-7-2-4(6)3-8-5;;;/h3-12,14-15,17,22,30H,13,16,18H2,1-2H3,(H,40,45);4-8,10H,9H2,1-3H3;1-7,10,15,21H,8-9H2,(H,22,23);3-8H,9H2,1-2H3,(H,22,23);5-8H,9H2,1-4H3;2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;2-3H,1H3;1H;2*1H2/t22-,30+;;10-,15+;;;;;;;;;/m1.1........./s1.
What are the key properties of CID 159201640?
CID 159201640 has a molecular weight of 2801.37 g/mol, XLogP of 25.14, 27 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159201640 is sourced from PubChem (CID 159201640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).