CID 159911474

C118H141BBr5Cl6N24O17S4 — CID 159911474

IUPAC—
SMILESCOc1cc(CO)c(-c2cn3cc(Br)c(N4CCCCC4)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(Br)c(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(Br)c(N4CCNCC4)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl.COc1cc(CO)c(C(=O)CBr)cc1Cl.Nc1cc(N2CCCCC2)c(Br)cn1.Nc1cc(N2CCCCC2)ccn1.O=S(=O)(Cl)C1CC1.[B]=NS
InChIInChI=1S/C24H31ClN6O4S.C22H24BrClN4O4S.C20H21BrClN3O2.C19H20BrClN4O2.C10H10BrClO3.C10H14BrN3.C10H15N3.C3H5ClO2S.BHNS/c1-35-23-10-16(15-32)18(11-19(23)25)20-13-30-14-21(27-5-4-26)22(12-24(30)28-20)29-6-8-31(9-7-29)36(33,34)17-2-3-17;1-32-21-8-14(13-29)16(9-18(21)24)19-12-27-11-17(23)20(10-22(27)25-19)26-4-6-28(7-5-26)33(30,31)15-2-3-15;1-27-19-7-13(12-26)14(8-16(19)22)17-11-25-10-15(21)18(9-20(25)23-17)24-5-3-2-4-6-24;1-27-18-6-12(11-26)13(7-15(18)21)16-10-25-9-14(20)17(8-19(25)23-16)24-4-2-22-3-5-24;1-15-10-2-6(5-13)7(3-8(10)12)9(14)4-11;11-8-7-13-10(12)6-9(8)14-4-2-1-3-5-14;11-10-8-9(4-5-12-10)13-6-2-1-3-7-13;4-7(5,6)3-1-2-3;1-2-3/h10-14,17,27,32H,2-9,15,26H2,1H3;8-12,15,29H,2-7,13H2,1H3;7-11,26H,2-6,12H2,1H3;6-10,22,26H,2-5,11H2,1H3;2-3,13H,4-5H2,1H3;6-7H,1-5H2,(H2,12,13);4-5,8H,1-3,6-7H2,(H2,11,12);3H,1-2H2;3H
InChIKeyPSUZVFYKYUWDQP-UHFFFAOYSA-N
MW2918.89 g/mol
LogP21.30
Rot. Bonds30

About CID 159911474

CID 159911474 (PubChem CID 159911474) has the molecular formula C118H141BBr5Cl6N24O17S4 and a molecular weight of 2918.89 g/mol.

Molecular Properties

Compound NameCID 159911474
PubChem CID159911474
Molecular FormulaC118H141BBr5Cl6N24O17S4
Molecular Weight2918.89 g/mol
Exact Mass2909.39
IUPAC Name—
SMILESCOc1cc(CO)c(-c2cn3cc(Br)c(N4CCCCC4)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(Br)c(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(Br)c(N4CCNCC4)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl.COc1cc(CO)c(C(=O)CBr)cc1Cl.Nc1cc(N2CCCCC2)c(Br)cn1.Nc1cc(N2CCCCC2)ccn1.O=S(=O)(Cl)C1CC1.[B]=NS
InChIInChI=1S/C24H31ClN6O4S.C22H24BrClN4O4S.C20H21BrClN3O2.C19H20BrClN4O2.C10H10BrClO3.C10H14BrN3.C10H15N3.C3H5ClO2S.BHNS/c1-35-23-10-16(15-32)18(11-19(23)25)20-13-30-14-21(27-5-4-26)22(12-24(30)28-20)29-6-8-31(9-7-29)36(33,34)17-2-3-17;1-32-21-8-14(13-29)16(9-18(21)24)19-12-27-11-17(23)20(10-22(27)25-19)26-4-6-28(7-5-26)33(30,31)15-2-3-15;1-27-19-7-13(12-26)14(8-16(19)22)17-11-25-10-15(21)18(9-20(25)23-17)24-5-3-2-4-6-24;1-27-18-6-12(11-26)13(7-15(18)21)16-10-25-9-14(20)17(8-19(25)23-16)24-4-2-22-3-5-24;1-15-10-2-6(5-13)7(3-8(10)12)9(14)4-11;11-8-7-13-10(12)6-9(8)14-4-2-1-3-5-14;11-10-8-9(4-5-12-10)13-6-2-1-3-7-13;4-7(5,6)3-1-2-3;1-2-3/h10-14,17,27,32H,2-9,15,26H2,1H3;8-12,15,29H,2-7,13H2,1H3;7-11,26H,2-6,12H2,1H3;6-10,22,26H,2-5,11H2,1H3;2-3,13H,4-5H2,1H3;6-7H,1-5H2,(H2,12,13);4-5,8H,1-3,6-7H2,(H2,11,12);3H,1-2H2;3H
InChIKeyPSUZVFYKYUWDQP-UHFFFAOYSA-N
XLogP21.30
TPSA502.17 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds30
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002918.89
LogP ≤ 521.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159911474?
The IUPAC name of CID 159911474 (CID 159911474) is not available.
What is the SMILES notation for CID 159911474?
The canonical SMILES for CID 159911474 is COc1cc(CO)c(-c2cn3cc(Br)c(N4CCCCC4)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(Br)c(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(Br)c(N4CCNCC4)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl.COc1cc(CO)c(C(=O)CBr)cc1Cl.Nc1cc(N2CCCCC2)c(Br)cn1.Nc1cc(N2CCCCC2)ccn1.O=S(=O)(Cl)C1CC1.[B]=NS.
What is the InChIKey of CID 159911474?
The InChIKey is PSUZVFYKYUWDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O4S.C22H24BrClN4O4S.C20H21BrClN3O2.C19H20BrClN4O2.C10H10BrClO3.C10H14BrN3.C10H15N3.C3H5ClO2S.BHNS/c1-35-23-10-16(15-32)18(11-19(23)25)20-13-30-14-21(27-5-4-26)22(12-24(30)28-20)29-6-8-31(9-7-29)36(33,34)17-2-3-17;1-32-21-8-14(13-29)16(9-18(21)24)19-12-27-11-17(23)20(10-22(27)25-19)26-4-6-28(7-5-26)33(30,31)15-2-3-15;1-27-19-7-13(12-26)14(8-16(19)22)17-11-25-10-15(21)18(9-20(25)23-17)24-5-3-2-4-6-24;1-27-18-6-12(11-26)13(7-15(18)21)16-10-25-9-14(20)17(8-19(25)23-16)24-4-2-22-3-5-24;1-15-10-2-6(5-13)7(3-8(10)12)9(14)4-11;11-8-7-13-10(12)6-9(8)14-4-2-1-3-5-14;11-10-8-9(4-5-12-10)13-6-2-1-3-7-13;4-7(5,6)3-1-2-3;1-2-3/h10-14,17,27,32H,2-9,15,26H2,1H3;8-12,15,29H,2-7,13H2,1H3;7-11,26H,2-6,12H2,1H3;6-10,22,26H,2-5,11H2,1H3;2-3,13H,4-5H2,1H3;6-7H,1-5H2,(H2,12,13);4-5,8H,1-3,6-7H2,(H2,11,12);3H,1-2H2;3H.
What are the key properties of CID 159911474?
CID 159911474 has a molecular weight of 2918.89 g/mol, XLogP of 21.30, 30 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159911474 is sourced from PubChem (CID 159911474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).