CID 159912901

C74H85B3Br5ClIKN5O14 — CID 159912901

IUPAC—
SMILESC.C.COCC(=O)CCCc1cccc(Br)c1.COCC(=O)CCCc1cccc(C(N)=O)c1.COCC(=O)Cl.N/C=C/c1cccc(Br)c1.O=Cc1cccc(Br)c1.O=[N+]([O-])/C=C/c1cccc(Br)c1.O=[N+]([O-])/C=C/c1cccc(Br)c1.[B-].[B].[B]I.[C-]#[N+]c1cccc(CCCC(=O)COC)c1.[K+]
InChIInChI=1S/C13H17NO3.C13H15NO2.C12H15BrO2.2C8H6BrNO2.C8H8BrN.C7H5BrO.C3H5ClO2.2CH4.BI.2B.K/c1-17-9-12(15)7-3-5-10-4-2-6-11(8-10)13(14)16;1-14-12-7-3-5-11(9-12)6-4-8-13(15)10-16-2;1-15-9-12(14)7-3-5-10-4-2-6-11(13)8-10;2*9-8-3-1-2-7(6-8)4-5-10(11)12;9-8-3-1-2-7(6-8)4-5-10;8-7-3-1-2-6(4-7)5-9;1-6-2-3(4)5;;;1-2;;;/h2,4,6,8H,3,5,7,9H2,1H3,(H2,14,16);3,5,7,9H,4,6,8,10H2,2H3;2,4,6,8H,3,5,7,9H2,1H3;2*1-6H;1-6H,10H2;1-5H;2H2,1H3;2*1H4;;;;/q;;;;;;;;;;;;-1;+1/b;;;3*5-4+;;;;;;;;
InChIKeyKFJVEIMFVDGGKY-YRZJTVKNSA-N
MW1901.93 g/mol
LogP15.54
Rot. Bonds27

About CID 159912901

CID 159912901 (PubChem CID 159912901) has the molecular formula C74H85B3Br5ClIKN5O14 and a molecular weight of 1901.93 g/mol.

Molecular Properties

Compound NameCID 159912901
PubChem CID159912901
Molecular FormulaC74H85B3Br5ClIKN5O14
Molecular Weight1901.93 g/mol
Exact Mass1896.07
IUPAC Name—
SMILESC.C.COCC(=O)CCCc1cccc(Br)c1.COCC(=O)CCCc1cccc(C(N)=O)c1.COCC(=O)Cl.N/C=C/c1cccc(Br)c1.O=Cc1cccc(Br)c1.O=[N+]([O-])/C=C/c1cccc(Br)c1.O=[N+]([O-])/C=C/c1cccc(Br)c1.[B-].[B].[B]I.[C-]#[N+]c1cccc(CCCC(=O)COC)c1.[K+]
InChIInChI=1S/C13H17NO3.C13H15NO2.C12H15BrO2.2C8H6BrNO2.C8H8BrN.C7H5BrO.C3H5ClO2.2CH4.BI.2B.K/c1-17-9-12(15)7-3-5-10-4-2-6-11(8-10)13(14)16;1-14-12-7-3-5-11(9-12)6-4-8-13(15)10-16-2;1-15-9-12(14)7-3-5-10-4-2-6-11(13)8-10;2*9-8-3-1-2-7(6-8)4-5-10(11)12;9-8-3-1-2-7(6-8)4-5-10;8-7-3-1-2-6(4-7)5-9;1-6-2-3(4)5;;;1-2;;;/h2,4,6,8H,3,5,7,9H2,1H3,(H2,14,16);3,5,7,9H,4,6,8,10H2,2H3;2,4,6,8H,3,5,7,9H2,1H3;2*1-6H;1-6H,10H2;1-5H;2H2,1H3;2*1H4;;;;/q;;;;;;;;;;;;-1;+1/b;;;3*5-4+;;;;;;;;
InChIKeyKFJVEIMFVDGGKY-YRZJTVKNSA-N
XLogP15.54
TPSA282.02 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001901.93
LogP ≤ 515.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159912901?
The IUPAC name of CID 159912901 (CID 159912901) is not available.
What is the SMILES notation for CID 159912901?
The canonical SMILES for CID 159912901 is C.C.COCC(=O)CCCc1cccc(Br)c1.COCC(=O)CCCc1cccc(C(N)=O)c1.COCC(=O)Cl.N/C=C/c1cccc(Br)c1.O=Cc1cccc(Br)c1.O=[N+]([O-])/C=C/c1cccc(Br)c1.O=[N+]([O-])/C=C/c1cccc(Br)c1.[B-].[B].[B]I.[C-]#[N+]c1cccc(CCCC(=O)COC)c1.[K+].
What is the InChIKey of CID 159912901?
The InChIKey is KFJVEIMFVDGGKY-YRZJTVKNSA-N. The full InChI is InChI=1S/C13H17NO3.C13H15NO2.C12H15BrO2.2C8H6BrNO2.C8H8BrN.C7H5BrO.C3H5ClO2.2CH4.BI.2B.K/c1-17-9-12(15)7-3-5-10-4-2-6-11(8-10)13(14)16;1-14-12-7-3-5-11(9-12)6-4-8-13(15)10-16-2;1-15-9-12(14)7-3-5-10-4-2-6-11(13)8-10;2*9-8-3-1-2-7(6-8)4-5-10(11)12;9-8-3-1-2-7(6-8)4-5-10;8-7-3-1-2-6(4-7)5-9;1-6-2-3(4)5;;;1-2;;;/h2,4,6,8H,3,5,7,9H2,1H3,(H2,14,16);3,5,7,9H,4,6,8,10H2,2H3;2,4,6,8H,3,5,7,9H2,1H3;2*1-6H;1-6H,10H2;1-5H;2H2,1H3;2*1H4;;;;/q;;;;;;;;;;;;-1;+1/b;;;3*5-4+;;;;;;;;.
What are the key properties of CID 159912901?
CID 159912901 has a molecular weight of 1901.93 g/mol, XLogP of 15.54, 27 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159912901 is sourced from PubChem (CID 159912901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).