CID 159392493

C90H122BBr4LiN9O12S2 — CID 159392493

IUPAC—

SMILESC.C.C.C1CO1.CC(=O)Nc1c(Br)cc(Br)c2c1CCO2.CC(=O)Nc1c(Br)ccc2c1CCO2.CC(=O)Nc1cccc2c1CCO2.CC(=S)Nc1c(Br)ccc2c1CCO2.Cc1cccc(N)c1.Cc1cccc(NC(=O)C(C)(C)C)c1.Cc1cccc(NC(=O)C(C)(C)C)c1CCO.Nc1cccc2c1CCO2.[B]=NS.[CH2-]CCC.[Li+]

InChIInChI=1S/C14H21NO2.C12H17NO.C10H9Br2NO2.C10H10BrNO2.C10H10BrNOS.C10H11NO2.C8H9NO.C7H9N.C4H9.C2H4O.3CH4.BHNS.Li/c1-10-6-5-7-12(11(10)8-9-16)15-13(17)14(2,3)4;1-9-6-5-7-10(8-9)13-11(14)12(2,3)4;1-5(14)13-9-6-2-3-15-10(6)8(12)4-7(9)11;1-6(13)12-10-7-4-5-14-9(7)3-2-8(10)11;1-6(14)12-10-7-4-5-13-9(7)3-2-8(10)11;1-7(12)11-9-3-2-4-10-8(9)5-6-13-10;9-7-2-1-3-8-6(7)4-5-10-8;1-6-3-2-4-7(8)5-6;1-3-4-2;1-2-3-1;;;;1-2-3;/h5-7,16H,8-9H2,1-4H3,(H,15,17);5-8H,1-4H3,(H,13,14);4H,2-3H2,1H3,(H,13,14);2-3H,4-5H2,1H3,(H,12,13);2-3H,4-5H2,1H3,(H,12,14);2-4H,5-6H2,1H3,(H,11,12);1-3H,4-5,9H2;2-5H,8H2,1H3;1,3-4H2,2H3;1-2H2;3*1H4;3H;/q;;;;;;;;-1;;;;;;+1

InChIKeyNHFYAVNOWFXTER-UHFFFAOYSA-N

MW1923.52 g/mol

LogP19.18

Rot. Bonds9

About CID 159392493

CID 159392493 (PubChem CID 159392493) has the molecular formula C90H122BBr4LiN9O12S2 and a molecular weight of 1923.52 g/mol.

Molecular Properties

Compound Name	CID 159392493
PubChem CID	159392493
Molecular Formula	C90H122BBr4LiN9O12S2
Molecular Weight	1923.52 g/mol
Exact Mass	1918.56
IUPAC Name	—
SMILES	C.C.C.C1CO1.CC(=O)Nc1c(Br)cc(Br)c2c1CCO2.CC(=O)Nc1c(Br)ccc2c1CCO2.CC(=O)Nc1cccc2c1CCO2.CC(=S)Nc1c(Br)ccc2c1CCO2.Cc1cccc(N)c1.Cc1cccc(NC(=O)C(C)(C)C)c1.Cc1cccc(NC(=O)C(C)(C)C)c1CCO.Nc1cccc2c1CCO2.[B]=NS.[CH2-]CCC.[Li+]
InChI	InChI=1S/C14H21NO2.C12H17NO.C10H9Br2NO2.C10H10BrNO2.C10H10BrNOS.C10H11NO2.C8H9NO.C7H9N.C4H9.C2H4O.3CH4.BHNS.Li/c1-10-6-5-7-12(11(10)8-9-16)15-13(17)14(2,3)4;1-9-6-5-7-10(8-9)13-11(14)12(2,3)4;1-5(14)13-9-6-2-3-15-10(6)8(12)4-7(9)11;1-6(13)12-10-7-4-5-14-9(7)3-2-8(10)11;1-6(14)12-10-7-4-5-13-9(7)3-2-8(10)11;1-7(12)11-9-3-2-4-10-8(9)5-6-13-10;9-7-2-1-3-8-6(7)4-5-10-8;1-6-3-2-4-7(8)5-6;1-3-4-2;1-2-3-1;;;;1-2-3;/h5-7,16H,8-9H2,1-4H3,(H,15,17);5-8H,1-4H3,(H,13,14);4H,2-3H2,1H3,(H,13,14);2-3H,4-5H2,1H3,(H,12,13);2-3H,4-5H2,1H3,(H,12,14);2-4H,5-6H2,1H3,(H,11,12);1-3H,4-5,9H2;2-5H,8H2,1H3;1,3-4H2,2H3;1-2H2;3*1H4;3H;/q;;;;;;;;-1;;;;;;+1
InChIKey	NHFYAVNOWFXTER-UHFFFAOYSA-N
XLogP	19.18
TPSA	300.84 Å²
H-Bond Donors	10
H-Bond Acceptors	17
Rotatable Bonds	9
Heavy Atoms	119
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1923.52
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159392493?

The IUPAC name of CID 159392493 (CID 159392493) is not available.

What is the SMILES notation for CID 159392493?

The canonical SMILES for CID 159392493 is C.C.C.C1CO1.CC(=O)Nc1c(Br)cc(Br)c2c1CCO2.CC(=O)Nc1c(Br)ccc2c1CCO2.CC(=O)Nc1cccc2c1CCO2.CC(=S)Nc1c(Br)ccc2c1CCO2.Cc1cccc(N)c1.Cc1cccc(NC(=O)C(C)(C)C)c1.Cc1cccc(NC(=O)C(C)(C)C)c1CCO.Nc1cccc2c1CCO2.[B]=NS.[CH2-]CCC.[Li+].

What is the InChIKey of CID 159392493?

The InChIKey is NHFYAVNOWFXTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C12H17NO.C10H9Br2NO2.C10H10BrNO2.C10H10BrNOS.C10H11NO2.C8H9NO.C7H9N.C4H9.C2H4O.3CH4.BHNS.Li/c1-10-6-5-7-12(11(10)8-9-16)15-13(17)14(2,3)4;1-9-6-5-7-10(8-9)13-11(14)12(2,3)4;1-5(14)13-9-6-2-3-15-10(6)8(12)4-7(9)11;1-6(13)12-10-7-4-5-14-9(7)3-2-8(10)11;1-6(14)12-10-7-4-5-13-9(7)3-2-8(10)11;1-7(12)11-9-3-2-4-10-8(9)5-6-13-10;9-7-2-1-3-8-6(7)4-5-10-8;1-6-3-2-4-7(8)5-6;1-3-4-2;1-2-3-1;;;;1-2-3;/h5-7,16H,8-9H2,1-4H3,(H,15,17);5-8H,1-4H3,(H,13,14);4H,2-3H2,1H3,(H,13,14);2-3H,4-5H2,1H3,(H,12,13);2-3H,4-5H2,1H3,(H,12,14);2-4H,5-6H2,1H3,(H,11,12);1-3H,4-5,9H2;2-5H,8H2,1H3;1,3-4H2,2H3;1-2H2;3*1H4;3H;/q;;;;;;;;-1;;;;;;+1.

What are the key properties of CID 159392493?

CID 159392493 has a molecular weight of 1923.52 g/mol, XLogP of 19.18, 9 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159392493 is sourced from PubChem (CID 159392493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).