CID 169428524

C108H140B2Br6ClFN27O4S — CID 169428524

IUPAC—
SMILESCC1(C)OB(c2ccc3c(c2)CN=C3)OC1(C)C.CCN1CCN(c2ccc(N)nc2)CC1.CCOC(CBr)OCC.CCc1c(-c2ccc3c(c2)CN=C3)cc(Nc2ccc(N3CCN(CC)CC3)cn2)c2nccn12.CCc1c(Br)cc(Br)c2nccn12.CCc1c(Br)cc(Nc2ccc(N3CCN(CC)CC3)cn2)c2nccn12.CCc1cccc(N)n1.CCc1nc(N)c(Br)cc1Br.Nc1cccc(Cl)n1.[2H]CF.[B]=NS
InChIInChI=1S/C28H31N7.C20H25BrN6.C14H18BNO2.C11H18N4.C9H8Br2N2.C7H8Br2N2.C7H10N2.C6H13BrO2.C5H5ClN2.CH3F.BHNS/c1-3-26-24(20-5-6-21-17-29-18-22(21)15-20)16-25(28-30-9-10-35(26)28)32-27-8-7-23(19-31-27)34-13-11-33(4-2)12-14-34;1-3-18-16(21)13-17(20-22-7-8-27(18)20)24-19-6-5-15(14-23-19)26-11-9-25(4-2)10-12-26;1-13(2)14(3,4)18-15(17-13)12-6-5-10-8-16-9-11(10)7-12;1-2-14-5-7-15(8-6-14)10-3-4-11(12)13-9-10;1-2-8-6(10)5-7(11)9-12-3-4-13(8)9;1-2-6-4(8)3-5(9)7(10)11-6;1-2-6-4-3-5-7(8)9-6;1-3-8-6(5-7)9-4-2;6-4-2-1-3-5(7)8-4;1-2;1-2-3/h5-10,15-17,19H,3-4,11-14,18H2,1-2H3,(H,31,32);5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,24);5-8H,9H2,1-4H3;3-4,9H,2,5-8H2,1H3,(H2,12,13);3-5H,2H2,1H3;3H,2H2,1H3,(H2,10,11);3-5H,2H2,1H3,(H2,8,9);6H,3-5H2,1-2H3;1-3H,(H2,7,8);1H3;3H/i;;;;;;;;;1D;
InChIKeyCUFCXPBOWVIFKI-VRTHQISOSA-N
MW2469.07 g/mol
LogP22.71
Rot. Bonds22

About CID 169428524

CID 169428524 (PubChem CID 169428524) has the molecular formula C108H140B2Br6ClFN27O4S and a molecular weight of 2469.07 g/mol.

Molecular Properties

Compound NameCID 169428524
PubChem CID169428524
Molecular FormulaC108H140B2Br6ClFN27O4S
Molecular Weight2469.07 g/mol
Exact Mass2461.63
IUPAC Name—
SMILESCC1(C)OB(c2ccc3c(c2)CN=C3)OC1(C)C.CCN1CCN(c2ccc(N)nc2)CC1.CCOC(CBr)OCC.CCc1c(-c2ccc3c(c2)CN=C3)cc(Nc2ccc(N3CCN(CC)CC3)cn2)c2nccn12.CCc1c(Br)cc(Br)c2nccn12.CCc1c(Br)cc(Nc2ccc(N3CCN(CC)CC3)cn2)c2nccn12.CCc1cccc(N)n1.CCc1nc(N)c(Br)cc1Br.Nc1cccc(Cl)n1.[2H]CF.[B]=NS
InChIInChI=1S/C28H31N7.C20H25BrN6.C14H18BNO2.C11H18N4.C9H8Br2N2.C7H8Br2N2.C7H10N2.C6H13BrO2.C5H5ClN2.CH3F.BHNS/c1-3-26-24(20-5-6-21-17-29-18-22(21)15-20)16-25(28-30-9-10-35(26)28)32-27-8-7-23(19-31-27)34-13-11-33(4-2)12-14-34;1-3-18-16(21)13-17(20-22-7-8-27(18)20)24-19-6-5-15(14-23-19)26-11-9-25(4-2)10-12-26;1-13(2)14(3,4)18-15(17-13)12-6-5-10-8-16-9-11(10)7-12;1-2-14-5-7-15(8-6-14)10-3-4-11(12)13-9-10;1-2-8-6(10)5-7(11)9-12-3-4-13(8)9;1-2-6-4(8)3-5(9)7(10)11-6;1-2-6-4-3-5-7(8)9-6;1-3-8-6(5-7)9-4-2;6-4-2-1-3-5(7)8-4;1-2;1-2-3/h5-10,15-17,19H,3-4,11-14,18H2,1-2H3,(H,31,32);5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,24);5-8H,9H2,1-4H3;3-4,9H,2,5-8H2,1H3,(H2,12,13);3-5H,2H2,1H3;3H,2H2,1H3,(H2,10,11);3-5H,2H2,1H3,(H2,8,9);6H,3-5H2,1-2H3;1-3H,(H2,7,8);1H3;3H/i;;;;;;;;;1D;
InChIKeyCUFCXPBOWVIFKI-VRTHQISOSA-N
XLogP22.71
TPSA350.82 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002469.07
LogP ≤ 522.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169428524?
The IUPAC name of CID 169428524 (CID 169428524) is not available.
What is the SMILES notation for CID 169428524?
The canonical SMILES for CID 169428524 is CC1(C)OB(c2ccc3c(c2)CN=C3)OC1(C)C.CCN1CCN(c2ccc(N)nc2)CC1.CCOC(CBr)OCC.CCc1c(-c2ccc3c(c2)CN=C3)cc(Nc2ccc(N3CCN(CC)CC3)cn2)c2nccn12.CCc1c(Br)cc(Br)c2nccn12.CCc1c(Br)cc(Nc2ccc(N3CCN(CC)CC3)cn2)c2nccn12.CCc1cccc(N)n1.CCc1nc(N)c(Br)cc1Br.Nc1cccc(Cl)n1.[2H]CF.[B]=NS.
What is the InChIKey of CID 169428524?
The InChIKey is CUFCXPBOWVIFKI-VRTHQISOSA-N. The full InChI is InChI=1S/C28H31N7.C20H25BrN6.C14H18BNO2.C11H18N4.C9H8Br2N2.C7H8Br2N2.C7H10N2.C6H13BrO2.C5H5ClN2.CH3F.BHNS/c1-3-26-24(20-5-6-21-17-29-18-22(21)15-20)16-25(28-30-9-10-35(26)28)32-27-8-7-23(19-31-27)34-13-11-33(4-2)12-14-34;1-3-18-16(21)13-17(20-22-7-8-27(18)20)24-19-6-5-15(14-23-19)26-11-9-25(4-2)10-12-26;1-13(2)14(3,4)18-15(17-13)12-6-5-10-8-16-9-11(10)7-12;1-2-14-5-7-15(8-6-14)10-3-4-11(12)13-9-10;1-2-8-6(10)5-7(11)9-12-3-4-13(8)9;1-2-6-4(8)3-5(9)7(10)11-6;1-2-6-4-3-5-7(8)9-6;1-3-8-6(5-7)9-4-2;6-4-2-1-3-5(7)8-4;1-2;1-2-3/h5-10,15-17,19H,3-4,11-14,18H2,1-2H3,(H,31,32);5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,24);5-8H,9H2,1-4H3;3-4,9H,2,5-8H2,1H3,(H2,12,13);3-5H,2H2,1H3;3H,2H2,1H3,(H2,10,11);3-5H,2H2,1H3,(H2,8,9);6H,3-5H2,1-2H3;1-3H,(H2,7,8);1H3;3H/i;;;;;;;;;1D;.
What are the key properties of CID 169428524?
CID 169428524 has a molecular weight of 2469.07 g/mol, XLogP of 22.71, 22 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169428524 is sourced from PubChem (CID 169428524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).