CID 157276518

C80H90BBr6ClIK2N12Na2O21 — CID 157276518

IUPAC—
SMILESCC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CI.CN1CCOCC1.COC(=O)c1cc(Br)c2c(c1)CN=C2.COC(=O)c1cc(Br)c2cn(C)nc2c1.COC(=O)c1cc(Br)c2cnn(C)c2c1.COC(=O)c1cc(Br)c2cnn(C)c2c1.Cn1ncc2c(Br)cc(C(=O)O)cc21.Cn1ncc2c(Br)cc(CO)cc21.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+].[Na+].[OH-]
InChIInChI=1S/3C10H9BrN2O2.C10H8BrNO2.C10H12O3.C9H7BrN2O2.C9H9BrN2O.C5H9ClO2.C5H11NO.CH3I.CH2O3.B.2K.2Na.H2O.2H/c1-13-5-7-8(11)3-6(10(14)15-2)4-9(7)12-13;2*1-13-9-4-6(10(14)15-2)3-8(11)7(9)5-12-13;1-14-10(13)6-2-7-4-12-5-8(7)9(11)3-6;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-12-8-3-5(9(13)14)2-7(10)6(8)4-11-12;1-12-9-3-6(5-13)2-8(10)7(9)4-11-12;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;1-2;2-1-4-3;;;;;;;;/h3*3-5H,1-2H3;2-3,5H,4H2,1H3;3-6,11H,2,7H2,1H3;2-4H,1H3,(H,13,14);2-4,13H,5H2,1H3;4H,3H2,1-2H3;2-5H2,1H3;1H3;1,3H;;;;;;1H2;;/q;;;;;;;;;;;;4*+1;;2*-1/p-2
InChIKeyGVVKFCWCOWBASZ-UHFFFAOYSA-L
MW2332.43 g/mol
LogP3.03
Rot. Bonds12

About CID 157276518

CID 157276518 (PubChem CID 157276518) has the molecular formula C80H90BBr6ClIK2N12Na2O21 and a molecular weight of 2332.43 g/mol.

Molecular Properties

Compound NameCID 157276518
PubChem CID157276518
Molecular FormulaC80H90BBr6ClIK2N12Na2O21
Molecular Weight2332.43 g/mol
Exact Mass2324.93
IUPAC Name—
SMILESCC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CI.CN1CCOCC1.COC(=O)c1cc(Br)c2c(c1)CN=C2.COC(=O)c1cc(Br)c2cn(C)nc2c1.COC(=O)c1cc(Br)c2cnn(C)c2c1.COC(=O)c1cc(Br)c2cnn(C)c2c1.Cn1ncc2c(Br)cc(C(=O)O)cc21.Cn1ncc2c(Br)cc(CO)cc21.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+].[Na+].[OH-]
InChIInChI=1S/3C10H9BrN2O2.C10H8BrNO2.C10H12O3.C9H7BrN2O2.C9H9BrN2O.C5H9ClO2.C5H11NO.CH3I.CH2O3.B.2K.2Na.H2O.2H/c1-13-5-7-8(11)3-6(10(14)15-2)4-9(7)12-13;2*1-13-9-4-6(10(14)15-2)3-8(11)7(9)5-12-13;1-14-10(13)6-2-7-4-12-5-8(7)9(11)3-6;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-12-8-3-5(9(13)14)2-7(10)6(8)4-11-12;1-12-9-3-6(5-13)2-8(10)7(9)4-11-12;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;1-2;2-1-4-3;;;;;;;;/h3*3-5H,1-2H3;2-3,5H,4H2,1H3;3-6,11H,2,7H2,1H3;2-4H,1H3,(H,13,14);2-4,13H,5H2,1H3;4H,3H2,1-2H3;2-5H2,1H3;1H3;1,3H;;;;;;1H2;;/q;;;;;;;;;;;;4*+1;;2*-1/p-2
InChIKeyGVVKFCWCOWBASZ-UHFFFAOYSA-L
XLogP3.03
TPSA428.85 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds12
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002332.43
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157276518?
The IUPAC name of CID 157276518 (CID 157276518) is not available.
What is the SMILES notation for CID 157276518?
The canonical SMILES for CID 157276518 is CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CI.CN1CCOCC1.COC(=O)c1cc(Br)c2c(c1)CN=C2.COC(=O)c1cc(Br)c2cn(C)nc2c1.COC(=O)c1cc(Br)c2cnn(C)c2c1.COC(=O)c1cc(Br)c2cnn(C)c2c1.Cn1ncc2c(Br)cc(C(=O)O)cc21.Cn1ncc2c(Br)cc(CO)cc21.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+].[Na+].[OH-].
What is the InChIKey of CID 157276518?
The InChIKey is GVVKFCWCOWBASZ-UHFFFAOYSA-L. The full InChI is InChI=1S/3C10H9BrN2O2.C10H8BrNO2.C10H12O3.C9H7BrN2O2.C9H9BrN2O.C5H9ClO2.C5H11NO.CH3I.CH2O3.B.2K.2Na.H2O.2H/c1-13-5-7-8(11)3-6(10(14)15-2)4-9(7)12-13;2*1-13-9-4-6(10(14)15-2)3-8(11)7(9)5-12-13;1-14-10(13)6-2-7-4-12-5-8(7)9(11)3-6;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-12-8-3-5(9(13)14)2-7(10)6(8)4-11-12;1-12-9-3-6(5-13)2-8(10)7(9)4-11-12;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;1-2;2-1-4-3;;;;;;;;/h3*3-5H,1-2H3;2-3,5H,4H2,1H3;3-6,11H,2,7H2,1H3;2-4H,1H3,(H,13,14);2-4,13H,5H2,1H3;4H,3H2,1-2H3;2-5H2,1H3;1H3;1,3H;;;;;;1H2;;/q;;;;;;;;;;;;4*+1;;2*-1/p-2.
What are the key properties of CID 157276518?
CID 157276518 has a molecular weight of 2332.43 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157276518 is sourced from PubChem (CID 157276518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).