CID 159232259

C95H114B2Cl2I3N19O13S — CID 159232259

IUPAC—
SMILESC.CC(C)(C)OC(=O)N1CCC(Oc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(N)ncnc32)CC1.Clc1ncnc2[nH]cc(I)c12.O[B]Oc1ccc(Oc2ccccc2)cc1.[B]=NS
InChIInChI=1S/C28H31N5O3.C16H20ClIN4O2.C16H22IN5O2.C16H23NO3.C12H10BO3.C6H3ClIN3.CH4.BHNS/c1-28(2,3)36-27(34)32-15-13-20(14-16-32)33-17-23(24-25(29)30-18-31-26(24)33)19-9-11-22(12-10-19)35-21-7-5-4-6-8-21;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(18)12-13(17)19-9-20-14(12)22;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(17)12-13(18)19-9-20-14(12)22;1-16(2,3)20-15(18)17-11-9-14(10-12-17)19-13-7-5-4-6-8-13;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;7-5-4-3(8)1-9-6(4)11-2-10-5;;1-2-3/h4-12,17-18,20H,13-16H2,1-3H3,(H2,29,30,31);8-10H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3,(H2,18,19,20);4-8,14H,9-12H2,1-3H3;1-9,14H;1-2H,(H,9,10,11);1H4;3H
InChIKeyXSRQWMBXAVXQNA-UHFFFAOYSA-N
MW2235.39 g/mol
LogP22.38
Rot. Bonds12

About CID 159232259

CID 159232259 (PubChem CID 159232259) has the molecular formula C95H114B2Cl2I3N19O13S and a molecular weight of 2235.39 g/mol.

Molecular Properties

Compound NameCID 159232259
PubChem CID159232259
Molecular FormulaC95H114B2Cl2I3N19O13S
Molecular Weight2235.39 g/mol
Exact Mass2233.53
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N1CCC(Oc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(N)ncnc32)CC1.Clc1ncnc2[nH]cc(I)c12.O[B]Oc1ccc(Oc2ccccc2)cc1.[B]=NS
InChIInChI=1S/C28H31N5O3.C16H20ClIN4O2.C16H22IN5O2.C16H23NO3.C12H10BO3.C6H3ClIN3.CH4.BHNS/c1-28(2,3)36-27(34)32-15-13-20(14-16-32)33-17-23(24-25(29)30-18-31-26(24)33)19-9-11-22(12-10-19)35-21-7-5-4-6-8-21;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(18)12-13(17)19-9-20-14(12)22;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(17)12-13(18)19-9-20-14(12)22;1-16(2,3)20-15(18)17-11-9-14(10-12-17)19-13-7-5-4-6-8-13;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;7-5-4-3(8)1-9-6(4)11-2-10-5;;1-2-3/h4-12,17-18,20H,13-16H2,1-3H3,(H2,29,30,31);8-10H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3,(H2,18,19,20);4-8,14H,9-12H2,1-3H3;1-9,14H;1-2H,(H,9,10,11);1H4;3H
InChIKeyXSRQWMBXAVXQNA-UHFFFAOYSA-N
XLogP22.38
TPSA373.41 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002235.39
LogP ≤ 522.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 159232259?
The IUPAC name of CID 159232259 (CID 159232259) is not available.
What is the SMILES notation for CID 159232259?
The canonical SMILES for CID 159232259 is C.CC(C)(C)OC(=O)N1CCC(Oc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(N)ncnc32)CC1.Clc1ncnc2[nH]cc(I)c12.O[B]Oc1ccc(Oc2ccccc2)cc1.[B]=NS.
What is the InChIKey of CID 159232259?
The InChIKey is XSRQWMBXAVXQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3.C16H20ClIN4O2.C16H22IN5O2.C16H23NO3.C12H10BO3.C6H3ClIN3.CH4.BHNS/c1-28(2,3)36-27(34)32-15-13-20(14-16-32)33-17-23(24-25(29)30-18-31-26(24)33)19-9-11-22(12-10-19)35-21-7-5-4-6-8-21;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(18)12-13(17)19-9-20-14(12)22;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(17)12-13(18)19-9-20-14(12)22;1-16(2,3)20-15(18)17-11-9-14(10-12-17)19-13-7-5-4-6-8-13;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;7-5-4-3(8)1-9-6(4)11-2-10-5;;1-2-3/h4-12,17-18,20H,13-16H2,1-3H3,(H2,29,30,31);8-10H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3,(H2,18,19,20);4-8,14H,9-12H2,1-3H3;1-9,14H;1-2H,(H,9,10,11);1H4;3H.
What are the key properties of CID 159232259?
CID 159232259 has a molecular weight of 2235.39 g/mol, XLogP of 22.38, 12 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159232259 is sourced from PubChem (CID 159232259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).