CID 160648273

C85H94B4BrClN11O17S6 — CID 160648273

IUPAC—
SMILESCC(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.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);3H
InChIKeyBGLAEOCRQWOZQZ-UHFFFAOYSA-N
MW1892.75 g/mol
LogP14.98
Rot. Bonds17

About CID 160648273

CID 160648273 (PubChem CID 160648273) has the molecular formula C85H94B4BrClN11O17S6 and a molecular weight of 1892.75 g/mol.

Molecular Properties

Compound NameCID 160648273
PubChem CID160648273
Molecular FormulaC85H94B4BrClN11O17S6
Molecular Weight1892.75 g/mol
Exact Mass1890.44
IUPAC Name—
SMILESCC(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.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);3H
InChIKeyBGLAEOCRQWOZQZ-UHFFFAOYSA-N
XLogP14.98
TPSA369.63 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001892.75
LogP ≤ 514.98
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 160648273?
The IUPAC name of CID 160648273 (CID 160648273) is not available.
What is the SMILES notation for CID 160648273?
The canonical SMILES for CID 160648273 is 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 160648273?
The InChIKey is BGLAEOCRQWOZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O4S.C14H13BN2O4S.C14H11BrN2O2S.C14H12N2O2S.C9H21BO3.C7H7ClO2S.C7H6N2.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);3H.
What are the key properties of CID 160648273?
CID 160648273 has a molecular weight of 1892.75 g/mol, XLogP of 14.98, 17 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160648273 is sourced from PubChem (CID 160648273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).