CID 159567999

C50H53BBr2LiN8O8 — CID 159567999

IUPAC—
SMILESC1CCOC1.CCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Cc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[Li+]
InChIInChI=1S/C24H23BrN4O4.C22H21BrN4O3.C4H8O.B.Li.H/c1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16;1-25-20-19(21(29)26(2)22(25)30)27(12-15-6-4-8-17(23)10-15)18(24-20)11-14-5-3-7-16(9-14)13-28;1-2-4-5-3-1;;;/h5-12H,4,13-14H2,1-3H3;3-10,28H,11-13H2,1-2H3;1-4H2;;;/q;;;;+1;-1
InChIKeyIMSYLSIFUCROLB-UHFFFAOYSA-N
MW1071.58 g/mol
LogP2.87
Rot. Bonds11

About CID 159567999

CID 159567999 (PubChem CID 159567999) has the molecular formula C50H53BBr2LiN8O8 and a molecular weight of 1071.58 g/mol.

Molecular Properties

Compound NameCID 159567999
PubChem CID159567999
Molecular FormulaC50H53BBr2LiN8O8
Molecular Weight1071.58 g/mol
Exact Mass1069.26
IUPAC Name—
SMILESC1CCOC1.CCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Cc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[Li+]
InChIInChI=1S/C24H23BrN4O4.C22H21BrN4O3.C4H8O.B.Li.H/c1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16;1-25-20-19(21(29)26(2)22(25)30)27(12-15-6-4-8-17(23)10-15)18(24-20)11-14-5-3-7-16(9-14)13-28;1-2-4-5-3-1;;;/h5-12H,4,13-14H2,1-3H3;3-10,28H,11-13H2,1-2H3;1-4H2;;;/q;;;;+1;-1
InChIKeyIMSYLSIFUCROLB-UHFFFAOYSA-N
XLogP2.87
TPSA179.40 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.58
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159567999?
The IUPAC name of CID 159567999 (CID 159567999) is not available.
What is the SMILES notation for CID 159567999?
The canonical SMILES for CID 159567999 is C1CCOC1.CCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Cc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[Li+].
What is the InChIKey of CID 159567999?
The InChIKey is IMSYLSIFUCROLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O4.C22H21BrN4O3.C4H8O.B.Li.H/c1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16;1-25-20-19(21(29)26(2)22(25)30)27(12-15-6-4-8-17(23)10-15)18(24-20)11-14-5-3-7-16(9-14)13-28;1-2-4-5-3-1;;;/h5-12H,4,13-14H2,1-3H3;3-10,28H,11-13H2,1-2H3;1-4H2;;;/q;;;;+1;-1.
What are the key properties of CID 159567999?
CID 159567999 has a molecular weight of 1071.58 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159567999 is sourced from PubChem (CID 159567999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).