CID 161035595

C54H67BBr2Cl2F3N8O8 — CID 161035595

IUPAC—
SMILESC.CCCC(O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCO.CC[B]F.ClCCl.FF
InChIInChI=1S/C24H25BrN4O4.C24H25BrN4O3.C2H5BF.C2H6O.CH2Cl2.CH4.F2/c1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15;1-4-5-8-16-9-7-12-19(14-16)32-23-26-21-20(22(30)28(3)24(31)27(21)2)29(23)15-17-10-6-11-18(25)13-17;1-2-3-4;1-2-3;2-1-3;;1-2/h5-6,8-13,19,30H,4,7,14H2,1-3H3;6-7,9-14H,4-5,8,15H2,1-3H3;2H2,1H3;3H,2H2,1H3;1H2;1H4;
InChIKeyKRXFQOQTUOWKJW-UHFFFAOYSA-N
MW1254.70 g/mol
LogP12.16
Rot. Bonds15

About CID 161035595

CID 161035595 (PubChem CID 161035595) has the molecular formula C54H67BBr2Cl2F3N8O8 and a molecular weight of 1254.70 g/mol.

Molecular Properties

Compound NameCID 161035595
PubChem CID161035595
Molecular FormulaC54H67BBr2Cl2F3N8O8
Molecular Weight1254.70 g/mol
Exact Mass1251.29
IUPAC Name—
SMILESC.CCCC(O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCO.CC[B]F.ClCCl.FF
InChIInChI=1S/C24H25BrN4O4.C24H25BrN4O3.C2H5BF.C2H6O.CH2Cl2.CH4.F2/c1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15;1-4-5-8-16-9-7-12-19(14-16)32-23-26-21-20(22(30)28(3)24(31)27(21)2)29(23)15-17-10-6-11-18(25)13-17;1-2-3-4;1-2-3;2-1-3;;1-2/h5-6,8-13,19,30H,4,7,14H2,1-3H3;6-7,9-14H,4-5,8,15H2,1-3H3;2H2,1H3;3H,2H2,1H3;1H2;1H4;
InChIKeyKRXFQOQTUOWKJW-UHFFFAOYSA-N
XLogP12.16
TPSA182.56 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.70
LogP ≤ 512.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403685
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane
CID 159339646
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CID 90403562
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904
7-[(4-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 90405002
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 118033717
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione
CID 1107298
1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 90403709
8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 130445676
ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 16739533

Frequently Asked Questions

What is the IUPAC name of CID 161035595?
The IUPAC name of CID 161035595 (CID 161035595) is not available.
What is the SMILES notation for CID 161035595?
The canonical SMILES for CID 161035595 is C.CCCC(O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCO.CC[B]F.ClCCl.FF.
What is the InChIKey of CID 161035595?
The InChIKey is KRXFQOQTUOWKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O4.C24H25BrN4O3.C2H5BF.C2H6O.CH2Cl2.CH4.F2/c1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15;1-4-5-8-16-9-7-12-19(14-16)32-23-26-21-20(22(30)28(3)24(31)27(21)2)29(23)15-17-10-6-11-18(25)13-17;1-2-3-4;1-2-3;2-1-3;;1-2/h5-6,8-13,19,30H,4,7,14H2,1-3H3;6-7,9-14H,4-5,8,15H2,1-3H3;2H2,1H3;3H,2H2,1H3;1H2;1H4;.
What are the key properties of CID 161035595?
CID 161035595 has a molecular weight of 1254.70 g/mol, XLogP of 12.16, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161035595 is sourced from PubChem (CID 161035595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).