CID 158151090

C115H104B2BrCl4F4N10O17 — CID 158151090

IUPAC—
SMILESCCc1cc2cc(-c3c(C)noc3C)cc(-c3ccc(F)cc3)c2o1.CCc1cc2cc(-c3c(C)noc3C)cc(Cl)c2o1.CCc1cc2cc(Br)cc(Cl)c2o1.Cc1noc(C)c1-c1cc(-c2ccc(F)cc2)c2oc(CCC(=O)/C=C/c3ccc(N)nc3)cc2c1.Cc1noc(C)c1-c1cc(-c2ccc(F)cc2)c2oc(CN)cc2c1.Cc1noc(C)c1O[B]O.ClCCl.Nc1ccc(/C=C/C(=O)O)cn1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C29H24FN3O3.C21H18FNO2.C20H17FN2O2.C15H14ClNO2.C10H8BrClO.C8H8N2O2.C6H6BFO2.C5H7BNO3.CH2Cl2/c1-17-28(18(2)36-33-17)21-13-22-14-25(11-10-24(34)9-3-19-4-12-27(31)32-16-19)35-29(22)26(15-21)20-5-7-23(30)8-6-20;1-4-18-10-16-9-15(20-12(2)23-25-13(20)3)11-19(21(16)24-18)14-5-7-17(22)8-6-14;1-11-19(12(2)25-23-11)14-7-15-8-17(10-22)24-20(15)18(9-14)13-3-5-16(21)6-4-13;1-4-12-6-11-5-10(7-13(16)15(11)18-12)14-8(2)17-19-9(14)3;1-2-8-4-6-3-7(11)5-9(12)10(6)13-8;9-7-3-1-6(5-10-7)2-4-8(11)12;8-6-3-1-5(2-4-6)7(9)10;1-3-5(9-6-8)4(2)10-7-3;2-1-3/h3-9,12-16H,10-11H2,1-2H3,(H2,31,32);5-11H,4H2,1-3H3;3-9H,10,22H2,1-2H3;5-7H,4H2,1-3H3;3-5H,2H2,1H3;1-5H,(H2,9,10)(H,11,12);1-4,9-10H;8H,1-2H3;1H2/b9-3+;;;;;4-2+;;;
InChIKeyPEZQDRZRWXPHAV-FZPARVGKSA-N
MW2217.48 g/mol
LogP28.96
Rot. Bonds21

About CID 158151090

CID 158151090 (PubChem CID 158151090) has the molecular formula C115H104B2BrCl4F4N10O17 and a molecular weight of 2217.48 g/mol.

Molecular Properties

Compound NameCID 158151090
PubChem CID158151090
Molecular FormulaC115H104B2BrCl4F4N10O17
Molecular Weight2217.48 g/mol
Exact Mass2213.56
IUPAC Name—
SMILESCCc1cc2cc(-c3c(C)noc3C)cc(-c3ccc(F)cc3)c2o1.CCc1cc2cc(-c3c(C)noc3C)cc(Cl)c2o1.CCc1cc2cc(Br)cc(Cl)c2o1.Cc1noc(C)c1-c1cc(-c2ccc(F)cc2)c2oc(CCC(=O)/C=C/c3ccc(N)nc3)cc2c1.Cc1noc(C)c1-c1cc(-c2ccc(F)cc2)c2oc(CN)cc2c1.Cc1noc(C)c1O[B]O.ClCCl.Nc1ccc(/C=C/C(=O)O)cn1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C29H24FN3O3.C21H18FNO2.C20H17FN2O2.C15H14ClNO2.C10H8BrClO.C8H8N2O2.C6H6BFO2.C5H7BNO3.CH2Cl2/c1-17-28(18(2)36-33-17)21-13-22-14-25(11-10-24(34)9-3-19-4-12-27(31)32-16-19)35-29(22)26(15-21)20-5-7-23(30)8-6-20;1-4-18-10-16-9-15(20-12(2)23-25-13(20)3)11-19(21(16)24-18)14-5-7-17(22)8-6-14;1-11-19(12(2)25-23-11)14-7-15-8-17(10-22)24-20(15)18(9-14)13-3-5-16(21)6-4-13;1-4-12-6-11-5-10(7-13(16)15(11)18-12)14-8(2)17-19-9(14)3;1-2-8-4-6-3-7(11)5-9(12)10(6)13-8;9-7-3-1-6(5-10-7)2-4-8(11)12;8-6-3-1-5(2-4-6)7(9)10;1-3-5(9-6-8)4(2)10-7-3;2-1-3/h3-9,12-16H,10-11H2,1-2H3,(H2,31,32);5-11H,4H2,1-3H3;3-9H,10,22H2,1-2H3;5-7H,4H2,1-3H3;3-5H,2H2,1H3;1-5H,(H2,9,10)(H,11,12);1-4,9-10H;8H,1-2H3;1H2/b9-3+;;;;;4-2+;;;
InChIKeyPEZQDRZRWXPHAV-FZPARVGKSA-N
XLogP28.96
TPSA423.98 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002217.48
LogP ≤ 528.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158151090?
The IUPAC name of CID 158151090 (CID 158151090) is not available.
What is the SMILES notation for CID 158151090?
The canonical SMILES for CID 158151090 is CCc1cc2cc(-c3c(C)noc3C)cc(-c3ccc(F)cc3)c2o1.CCc1cc2cc(-c3c(C)noc3C)cc(Cl)c2o1.CCc1cc2cc(Br)cc(Cl)c2o1.Cc1noc(C)c1-c1cc(-c2ccc(F)cc2)c2oc(CCC(=O)/C=C/c3ccc(N)nc3)cc2c1.Cc1noc(C)c1-c1cc(-c2ccc(F)cc2)c2oc(CN)cc2c1.Cc1noc(C)c1O[B]O.ClCCl.Nc1ccc(/C=C/C(=O)O)cn1.OB(O)c1ccc(F)cc1.
What is the InChIKey of CID 158151090?
The InChIKey is PEZQDRZRWXPHAV-FZPARVGKSA-N. The full InChI is InChI=1S/C29H24FN3O3.C21H18FNO2.C20H17FN2O2.C15H14ClNO2.C10H8BrClO.C8H8N2O2.C6H6BFO2.C5H7BNO3.CH2Cl2/c1-17-28(18(2)36-33-17)21-13-22-14-25(11-10-24(34)9-3-19-4-12-27(31)32-16-19)35-29(22)26(15-21)20-5-7-23(30)8-6-20;1-4-18-10-16-9-15(20-12(2)23-25-13(20)3)11-19(21(16)24-18)14-5-7-17(22)8-6-14;1-11-19(12(2)25-23-11)14-7-15-8-17(10-22)24-20(15)18(9-14)13-3-5-16(21)6-4-13;1-4-12-6-11-5-10(7-13(16)15(11)18-12)14-8(2)17-19-9(14)3;1-2-8-4-6-3-7(11)5-9(12)10(6)13-8;9-7-3-1-6(5-10-7)2-4-8(11)12;8-6-3-1-5(2-4-6)7(9)10;1-3-5(9-6-8)4(2)10-7-3;2-1-3/h3-9,12-16H,10-11H2,1-2H3,(H2,31,32);5-11H,4H2,1-3H3;3-9H,10,22H2,1-2H3;5-7H,4H2,1-3H3;3-5H,2H2,1H3;1-5H,(H2,9,10)(H,11,12);1-4,9-10H;8H,1-2H3;1H2/b9-3+;;;;;4-2+;;;.
What are the key properties of CID 158151090?
CID 158151090 has a molecular weight of 2217.48 g/mol, XLogP of 28.96, 21 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158151090 is sourced from PubChem (CID 158151090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).