CID 159514894

C103H106B3Br2ClN18O16S7 — CID 159514894

IUPAC—
SMILESBrc1c[nH]c2ncccc12.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1.CSc1nccc(Cl)n1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(S(C)(=O)=O)n3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C20H23BN2O4S.C19H16N4O4S2.C19H16N4O2S2.C14H11BrN2O2S.C7H5BrN2.C7H6N2.2C6H12BO2.C5H5ClN2S/c1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-13-5-7-14(8-6-13)29(26,27)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)28(2,24)25;1-13-5-7-14(8-6-13)27(24,25)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)26-2;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;8-6-4-10-7-5(6)2-1-3-9-7;1-2-6-3-5-9-7(6)8-4-1;2*1-5(2)6(3,4)9-7-8-5;1-9-5-7-3-2-4(6)8-5/h6-13H,1-5H3;3-12H,1-2H3;3-12H,1-2H3;2-9H,1H3;1-4H,(H,9,10);1-5H,(H,8,9);2*1-4H3;2-3H,1H3
InChIKeyLQPNWBYZVVCHME-UHFFFAOYSA-N
MW2304.26 g/mol
LogP20.42
Rot. Bonds14

About CID 159514894

CID 159514894 (PubChem CID 159514894) has the molecular formula C103H106B3Br2ClN18O16S7 and a molecular weight of 2304.26 g/mol.

Molecular Properties

Compound NameCID 159514894
PubChem CID159514894
Molecular FormulaC103H106B3Br2ClN18O16S7
Molecular Weight2304.26 g/mol
Exact Mass2300.44
IUPAC Name—
SMILESBrc1c[nH]c2ncccc12.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1.CSc1nccc(Cl)n1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(S(C)(=O)=O)n3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C20H23BN2O4S.C19H16N4O4S2.C19H16N4O2S2.C14H11BrN2O2S.C7H5BrN2.C7H6N2.2C6H12BO2.C5H5ClN2S/c1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-13-5-7-14(8-6-13)29(26,27)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)28(2,24)25;1-13-5-7-14(8-6-13)27(24,25)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)26-2;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;8-6-4-10-7-5(6)2-1-3-9-7;1-2-6-3-5-9-7(6)8-4-1;2*1-5(2)6(3,4)9-7-8-5;1-9-5-7-3-2-4(6)8-5/h6-13H,1-5H3;3-12H,1-2H3;3-12H,1-2H3;2-9H,1H3;1-4H,(H,9,10);1-5H,(H,8,9);2*1-4H3;2-3H,1H3
InChIKeyLQPNWBYZVVCHME-UHFFFAOYSA-N
XLogP20.42
TPSA432.06 Ų
H-Bond Donors2
H-Bond Acceptors34
Rotatable Bonds14
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002304.26
LogP ≤ 520.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159514894?
The IUPAC name of CID 159514894 (CID 159514894) is not available.
What is the SMILES notation for CID 159514894?
The canonical SMILES for CID 159514894 is Brc1c[nH]c2ncccc12.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1.CSc1nccc(Cl)n1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(S(C)(=O)=O)n3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.c1cnc2[nH]ccc2c1.
What is the InChIKey of CID 159514894?
The InChIKey is LQPNWBYZVVCHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O4S.C19H16N4O4S2.C19H16N4O2S2.C14H11BrN2O2S.C7H5BrN2.C7H6N2.2C6H12BO2.C5H5ClN2S/c1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-13-5-7-14(8-6-13)29(26,27)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)28(2,24)25;1-13-5-7-14(8-6-13)27(24,25)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)26-2;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;8-6-4-10-7-5(6)2-1-3-9-7;1-2-6-3-5-9-7(6)8-4-1;2*1-5(2)6(3,4)9-7-8-5;1-9-5-7-3-2-4(6)8-5/h6-13H,1-5H3;3-12H,1-2H3;3-12H,1-2H3;2-9H,1H3;1-4H,(H,9,10);1-5H,(H,8,9);2*1-4H3;2-3H,1H3.
What are the key properties of CID 159514894?
CID 159514894 has a molecular weight of 2304.26 g/mol, XLogP of 20.42, 14 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159514894 is sourced from PubChem (CID 159514894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).