CID 160575967

C68H83BBr4IK3N9NaO13P — CID 160575967

IUPAC—
SMILESBrc1cnc(I)nc1.C.C.C.CC1(C)O[B]OC1(C)C.COC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.O=[P+]([O-])O[O-].[K+].[K][K].[Na+].[OH-]
InChIInChI=1S/C20H20BrN3O2.C19H18BrN3O2.C16H18BrNO2.C6H12BO2.C4H2BrIN2.3CH4.3K.Na.HO4P.H2O/c1-24-16-9-13(20(25)26-2)7-8-15(16)17(12-5-3-4-6-12)18(24)19-22-10-14(21)11-23-19;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10;1-5(2)6(3,4)9-7-8-5;5-3-1-7-4(6)8-2-3;;;;;;;;1-4-5(2)3;/h7-12H,3-6H2,1-2H3;6-11H,2-5H2,1H3,(H,24,25);7-10H,3-6H2,1-2H3;1-4H3;1-2H;3*1H4;;;;;1H;1H2/q;;;;;;;;;;2*+1;;/p-2
InChIKeyDAGLJUXPKCIGQS-UHFFFAOYSA-L
MW1863.05 g/mol
LogP10.22
Rot. Bonds9

About CID 160575967

CID 160575967 (PubChem CID 160575967) has the molecular formula C68H83BBr4IK3N9NaO13P and a molecular weight of 1863.05 g/mol.

Molecular Properties

Compound NameCID 160575967
PubChem CID160575967
Molecular FormulaC68H83BBr4IK3N9NaO13P
Molecular Weight1863.05 g/mol
Exact Mass1858.05
IUPAC Name—
SMILESBrc1cnc(I)nc1.C.C.C.CC1(C)O[B]OC1(C)C.COC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.O=[P+]([O-])O[O-].[K+].[K][K].[Na+].[OH-]
InChIInChI=1S/C20H20BrN3O2.C19H18BrN3O2.C16H18BrNO2.C6H12BO2.C4H2BrIN2.3CH4.3K.Na.HO4P.H2O/c1-24-16-9-13(20(25)26-2)7-8-15(16)17(12-5-3-4-6-12)18(24)19-22-10-14(21)11-23-19;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10;1-5(2)6(3,4)9-7-8-5;5-3-1-7-4(6)8-2-3;;;;;;;;1-4-5(2)3;/h7-12H,3-6H2,1-2H3;6-11H,2-5H2,1H3,(H,24,25);7-10H,3-6H2,1-2H3;1-4H3;1-2H;3*1H4;;;;;1H;1H2/q;;;;;;;;;;2*+1;;/p-2
InChIKeyDAGLJUXPKCIGQS-UHFFFAOYSA-L
XLogP10.22
TPSA302.91 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001863.05
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160575967?
The IUPAC name of CID 160575967 (CID 160575967) is not available.
What is the SMILES notation for CID 160575967?
The canonical SMILES for CID 160575967 is Brc1cnc(I)nc1.C.C.C.CC1(C)O[B]OC1(C)C.COC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.O=[P+]([O-])O[O-].[K+].[K][K].[Na+].[OH-].
What is the InChIKey of CID 160575967?
The InChIKey is DAGLJUXPKCIGQS-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H20BrN3O2.C19H18BrN3O2.C16H18BrNO2.C6H12BO2.C4H2BrIN2.3CH4.3K.Na.HO4P.H2O/c1-24-16-9-13(20(25)26-2)7-8-15(16)17(12-5-3-4-6-12)18(24)19-22-10-14(21)11-23-19;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10;1-5(2)6(3,4)9-7-8-5;5-3-1-7-4(6)8-2-3;;;;;;;;1-4-5(2)3;/h7-12H,3-6H2,1-2H3;6-11H,2-5H2,1H3,(H,24,25);7-10H,3-6H2,1-2H3;1-4H3;1-2H;3*1H4;;;;;1H;1H2/q;;;;;;;;;;2*+1;;/p-2.
What are the key properties of CID 160575967?
CID 160575967 has a molecular weight of 1863.05 g/mol, XLogP of 10.22, 9 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160575967 is sourced from PubChem (CID 160575967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).