CID 158035285

C91H99B3Cl4I2N28NaS3 — CID 158035285

IUPAC—
SMILESC.C.C[C@@H]1c2cccnc2CC12CCN(c1ncc(I)c3nccn13)CC2.C[C@@H]1c2cccnc2CC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nccn13)CC2.Clc1ncc(I)c2nccn12.N[C@H]1c2cccnc2CC12CCNCC2.Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ncccc3[C@@H]4N)n3ccnc23)c1Cl.Nc1nccc([S-])c1Cl.[B][B][B].[Na+]
InChIInChI=1S/C24H24ClN7S.C23H23ClN8S.C19H20IN5.C12H17N3.C6H3ClIN3.C5H5ClN2S.2CH4.B3.Na/c1-15-16-3-2-7-27-17(16)13-24(15)5-10-31(11-6-24)23-30-14-19(22-29-9-12-32(22)23)33-18-4-8-28-21(26)20(18)25;24-18-16(3-7-28-20(18)26)33-17-13-30-22(32-11-8-29-21(17)32)31-9-4-23(5-10-31)12-15-14(19(23)25)2-1-6-27-15;1-13-14-3-2-6-21-16(14)11-19(13)4-8-24(9-5-19)18-23-12-15(20)17-22-7-10-25(17)18;13-11-9-2-1-5-15-10(9)8-12(11)3-6-14-7-4-12;7-6-10-3-4(8)5-9-1-2-11(5)6;6-4-3(9)1-2-8-5(4)7;;;1-3-2;/h2-4,7-9,12,14-15H,5-6,10-11,13H2,1H3,(H2,26,28);1-3,6-8,11,13,19H,4-5,9-10,12,25H2,(H2,26,28);2-3,6-7,10,12-13H,4-5,8-9,11H2,1H3;1-2,5,11,14H,3-4,6-8,13H2;1-3H;1-2H,(H3,7,8,9);2*1H4;;/q;;;;;;;;;+1/p-1/t15-;19-;13-;11-;;;;;;/m1010....../s1
InChIKeyUQSDOFKIFFIBLA-OSAGLUIXSA-M
MW2132.24 g/mol
LogP13.63
Rot. Bonds7

About CID 158035285

CID 158035285 (PubChem CID 158035285) has the molecular formula C91H99B3Cl4I2N28NaS3 and a molecular weight of 2132.24 g/mol.

Molecular Properties

Compound NameCID 158035285
PubChem CID158035285
Molecular FormulaC91H99B3Cl4I2N28NaS3
Molecular Weight2132.24 g/mol
Exact Mass2129.48
IUPAC Name—
SMILESC.C.C[C@@H]1c2cccnc2CC12CCN(c1ncc(I)c3nccn13)CC2.C[C@@H]1c2cccnc2CC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nccn13)CC2.Clc1ncc(I)c2nccn12.N[C@H]1c2cccnc2CC12CCNCC2.Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ncccc3[C@@H]4N)n3ccnc23)c1Cl.Nc1nccc([S-])c1Cl.[B][B][B].[Na+]
InChIInChI=1S/C24H24ClN7S.C23H23ClN8S.C19H20IN5.C12H17N3.C6H3ClIN3.C5H5ClN2S.2CH4.B3.Na/c1-15-16-3-2-7-27-17(16)13-24(15)5-10-31(11-6-24)23-30-14-19(22-29-9-12-32(22)23)33-18-4-8-28-21(26)20(18)25;24-18-16(3-7-28-20(18)26)33-17-13-30-22(32-11-8-29-21(17)32)31-9-4-23(5-10-31)12-15-14(19(23)25)2-1-6-27-15;1-13-14-3-2-6-21-16(14)11-19(13)4-8-24(9-5-19)18-23-12-15(20)17-22-7-10-25(17)18;13-11-9-2-1-5-15-10(9)8-12(11)3-6-14-7-4-12;7-6-10-3-4(8)5-9-1-2-11(5)6;6-4-3(9)1-2-8-5(4)7;;;1-3-2;/h2-4,7-9,12,14-15H,5-6,10-11,13H2,1H3,(H2,26,28);1-3,6-8,11,13,19H,4-5,9-10,12,25H2,(H2,26,28);2-3,6-7,10,12-13H,4-5,8-9,11H2,1H3;1-2,5,11,14H,3-4,6-8,13H2;1-3H;1-2H,(H3,7,8,9);2*1H4;;/q;;;;;;;;;+1/p-1/t15-;19-;13-;11-;;;;;;/m1010....../s1
InChIKeyUQSDOFKIFFIBLA-OSAGLUIXSA-M
XLogP13.63
TPSA362.84 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds7
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002132.24
LogP ≤ 513.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158035285?
The IUPAC name of CID 158035285 (CID 158035285) is not available.
What is the SMILES notation for CID 158035285?
The canonical SMILES for CID 158035285 is C.C.C[C@@H]1c2cccnc2CC12CCN(c1ncc(I)c3nccn13)CC2.C[C@@H]1c2cccnc2CC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nccn13)CC2.Clc1ncc(I)c2nccn12.N[C@H]1c2cccnc2CC12CCNCC2.Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ncccc3[C@@H]4N)n3ccnc23)c1Cl.Nc1nccc([S-])c1Cl.[B][B][B].[Na+].
What is the InChIKey of CID 158035285?
The InChIKey is UQSDOFKIFFIBLA-OSAGLUIXSA-M. The full InChI is InChI=1S/C24H24ClN7S.C23H23ClN8S.C19H20IN5.C12H17N3.C6H3ClIN3.C5H5ClN2S.2CH4.B3.Na/c1-15-16-3-2-7-27-17(16)13-24(15)5-10-31(11-6-24)23-30-14-19(22-29-9-12-32(22)23)33-18-4-8-28-21(26)20(18)25;24-18-16(3-7-28-20(18)26)33-17-13-30-22(32-11-8-29-21(17)32)31-9-4-23(5-10-31)12-15-14(19(23)25)2-1-6-27-15;1-13-14-3-2-6-21-16(14)11-19(13)4-8-24(9-5-19)18-23-12-15(20)17-22-7-10-25(17)18;13-11-9-2-1-5-15-10(9)8-12(11)3-6-14-7-4-12;7-6-10-3-4(8)5-9-1-2-11(5)6;6-4-3(9)1-2-8-5(4)7;;;1-3-2;/h2-4,7-9,12,14-15H,5-6,10-11,13H2,1H3,(H2,26,28);1-3,6-8,11,13,19H,4-5,9-10,12,25H2,(H2,26,28);2-3,6-7,10,12-13H,4-5,8-9,11H2,1H3;1-2,5,11,14H,3-4,6-8,13H2;1-3H;1-2H,(H3,7,8,9);2*1H4;;/q;;;;;;;;;+1/p-1/t15-;19-;13-;11-;;;;;;/m1010....../s1.
What are the key properties of CID 158035285?
CID 158035285 has a molecular weight of 2132.24 g/mol, XLogP of 13.63, 7 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158035285 is sourced from PubChem (CID 158035285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).