CID 159654401

C86H98B4BrClN11O17S6 — CID 159654401

IUPAC—
SMILESC.CC(C)OB(OC(C)C)OC(C)C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2cc(B(O)O)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1.[B]=NS.c1cnc2[nH]ccc2c1
InChIInChI=1S/C20H23BN2O4S.C14H13BN2O4S.C14H11BrN2O2S.C14H12N2O2S.C9H21BO3.C7H7ClO2S.C7H6N2.CH4.BHNS/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;1-10-4-6-11(7-5-10)22(20,21)17-9-13(15(18)19)12-3-2-8-16-14(12)17;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16;1-7(2)11-10(12-8(3)4)13-9(5)6;1-6-2-4-7(5-3-6)11(8,9)10;1-2-6-3-5-9-7(6)8-4-1;;1-2-3/h6-13H,1-5H3;2-9,18-19H,1H3;2-9H,1H3;2-10H,1H3;7-9H,1-6H3;2-5H,1H3;1-5H,(H,8,9);1H4;3H
InChIKeyKMLVTMAZWMFQGB-UHFFFAOYSA-N
MW1908.80 g/mol
LogP15.62
Rot. Bonds17

About CID 159654401

CID 159654401 (PubChem CID 159654401) has the molecular formula C86H98B4BrClN11O17S6 and a molecular weight of 1908.80 g/mol.

Molecular Properties

Compound NameCID 159654401
PubChem CID159654401
Molecular FormulaC86H98B4BrClN11O17S6
Molecular Weight1908.80 g/mol
Exact Mass1906.47
IUPAC Name—
SMILESC.CC(C)OB(OC(C)C)OC(C)C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2cc(B(O)O)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1.[B]=NS.c1cnc2[nH]ccc2c1
InChIInChI=1S/C20H23BN2O4S.C14H13BN2O4S.C14H11BrN2O2S.C14H12N2O2S.C9H21BO3.C7H7ClO2S.C7H6N2.CH4.BHNS/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;1-10-4-6-11(7-5-10)22(20,21)17-9-13(15(18)19)12-3-2-8-16-14(12)17;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16;1-7(2)11-10(12-8(3)4)13-9(5)6;1-6-2-4-7(5-3-6)11(8,9)10;1-2-6-3-5-9-7(6)8-4-1;;1-2-3/h6-13H,1-5H3;2-9,18-19H,1H3;2-9H,1H3;2-10H,1H3;7-9H,1-6H3;2-5H,1H3;1-5H,(H,8,9);1H4;3H
InChIKeyKMLVTMAZWMFQGB-UHFFFAOYSA-N
XLogP15.62
TPSA369.63 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001908.80
LogP ≤ 515.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'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 159654401?
The IUPAC name of CID 159654401 (CID 159654401) is not available.
What is the SMILES notation for CID 159654401?
The canonical SMILES for CID 159654401 is C.CC(C)OB(OC(C)C)OC(C)C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2cc(B(O)O)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1.[B]=NS.c1cnc2[nH]ccc2c1.
What is the InChIKey of CID 159654401?
The InChIKey is KMLVTMAZWMFQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O4S.C14H13BN2O4S.C14H11BrN2O2S.C14H12N2O2S.C9H21BO3.C7H7ClO2S.C7H6N2.CH4.BHNS/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;1-10-4-6-11(7-5-10)22(20,21)17-9-13(15(18)19)12-3-2-8-16-14(12)17;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16;1-7(2)11-10(12-8(3)4)13-9(5)6;1-6-2-4-7(5-3-6)11(8,9)10;1-2-6-3-5-9-7(6)8-4-1;;1-2-3/h6-13H,1-5H3;2-9,18-19H,1H3;2-9H,1H3;2-10H,1H3;7-9H,1-6H3;2-5H,1H3;1-5H,(H,8,9);1H4;3H.
What are the key properties of CID 159654401?
CID 159654401 has a molecular weight of 1908.80 g/mol, XLogP of 15.62, 17 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159654401 is sourced from PubChem (CID 159654401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).