CID 167602604

C125H117B20Cl5F3N27O29W- — CID 167602604

IUPAC—
SMILESCCCCc1cn2cc(N)c(Cl)cc2n1.CCCCc1cn2cc(NC(=O)c3coc(-c4ccnc(C)c4)n3)c(-c3c(F)cccc3OC)cc2n1.CCCCc1cn2cc(NC(=O)c3coc(-c4ccnc(C)c4)n3)c(Cl)cc2n1.CCCCc1cn2cc([N+](=O)[O-])c(Cl)cc2n1.COc1cccc(F)c1-c1cc2nc(CCC(=O)O)cn2cc1NC(=O)c1coc(-c2ccnc(C)c2)n1.COc1cccc(F)c1B(O)O.Nc1cc(Cl)c([N+](=O)[O-])cn1.O=C=O.O=C=O.O=C=O.O=C=O.O=COCCc1cn2cc([N+](=O)[O-])c(Cl)cc2n1.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[CH3-].[W]
InChIInChI=1S/C28H26FN5O3.C27H22FN5O5.C21H20ClN5O2.C11H12ClN3O2.C11H14ClN3.C10H8ClN3O4.C7H8BFO3.C5H4ClN3O2.4CO2.CH3.B19.W/c1-4-5-7-19-14-34-15-22(20(13-25(34)31-19)26-21(29)8-6-9-24(26)36-3)32-27(35)23-16-37-28(33-23)18-10-11-30-17(2)12-18;1-15-10-16(8-9-29-15)27-32-21(14-38-27)26(36)31-20-13-33-12-17(6-7-24(34)35)30-23(33)11-18(20)25-19(28)4-3-5-22(25)37-2;1-3-4-5-15-10-27-11-17(16(22)9-19(27)24-15)25-20(28)18-12-29-21(26-18)14-6-7-23-13(2)8-14;1-2-3-4-8-6-14-7-10(15(16)17)9(12)5-11(14)13-8;1-2-3-4-8-6-15-7-10(13)9(12)5-11(15)14-8;11-8-3-10-12-7(1-2-18-6-15)4-13(10)5-9(8)14(16)17;1-12-6-4-2-3-5(9)7(6)8(10)11;6-3-1-5(7)8-2-4(3)9(10)11;4*2-1-3;;1-11-16(10)19(17(12(2)3)13(4)5)18(14(6)7)15(8)9;/h6,8-16H,4-5,7H2,1-3H3,(H,32,35);3-5,8-14H,6-7H2,1-2H3,(H,31,36)(H,34,35);6-12H,3-5H2,1-2H3,(H,25,28);5-7H,2-4H2,1H3;5-7H,2-4,13H2,1H3;3-6H,1-2H2;2-4,10-11H,1H3;1-2H,(H2,7,8);;;;;1H3;;/q;;;;;;;;;;;;-1;;
InChIKeyMISBJGMYCNEHBM-UHFFFAOYSA-N
MW3095.81 g/mol
LogP15.20
Rot. Bonds45

About CID 167602604

CID 167602604 (PubChem CID 167602604) has the molecular formula C125H117B20Cl5F3N27O29W- and a molecular weight of 3095.81 g/mol.

Molecular Properties

Compound NameCID 167602604
PubChem CID167602604
Molecular FormulaC125H117B20Cl5F3N27O29W-
Molecular Weight3095.81 g/mol
Exact Mass3095.83
IUPAC Name—
SMILESCCCCc1cn2cc(N)c(Cl)cc2n1.CCCCc1cn2cc(NC(=O)c3coc(-c4ccnc(C)c4)n3)c(-c3c(F)cccc3OC)cc2n1.CCCCc1cn2cc(NC(=O)c3coc(-c4ccnc(C)c4)n3)c(Cl)cc2n1.CCCCc1cn2cc([N+](=O)[O-])c(Cl)cc2n1.COc1cccc(F)c1-c1cc2nc(CCC(=O)O)cn2cc1NC(=O)c1coc(-c2ccnc(C)c2)n1.COc1cccc(F)c1B(O)O.Nc1cc(Cl)c([N+](=O)[O-])cn1.O=C=O.O=C=O.O=C=O.O=C=O.O=COCCc1cn2cc([N+](=O)[O-])c(Cl)cc2n1.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[CH3-].[W]
InChIInChI=1S/C28H26FN5O3.C27H22FN5O5.C21H20ClN5O2.C11H12ClN3O2.C11H14ClN3.C10H8ClN3O4.C7H8BFO3.C5H4ClN3O2.4CO2.CH3.B19.W/c1-4-5-7-19-14-34-15-22(20(13-25(34)31-19)26-21(29)8-6-9-24(26)36-3)32-27(35)23-16-37-28(33-23)18-10-11-30-17(2)12-18;1-15-10-16(8-9-29-15)27-32-21(14-38-27)26(36)31-20-13-33-12-17(6-7-24(34)35)30-23(33)11-18(20)25-19(28)4-3-5-22(25)37-2;1-3-4-5-15-10-27-11-17(16(22)9-19(27)24-15)25-20(28)18-12-29-21(26-18)14-6-7-23-13(2)8-14;1-2-3-4-8-6-14-7-10(15(16)17)9(12)5-11(14)13-8;1-2-3-4-8-6-15-7-10(13)9(12)5-11(15)14-8;11-8-3-10-12-7(1-2-18-6-15)4-13(10)5-9(8)14(16)17;1-12-6-4-2-3-5(9)7(6)8(10)11;6-3-1-5(7)8-2-4(3)9(10)11;4*2-1-3;;1-11-16(10)19(17(12(2)3)13(4)5)18(14(6)7)15(8)9;/h6,8-16H,4-5,7H2,1-3H3,(H,32,35);3-5,8-14H,6-7H2,1-2H3,(H,31,36)(H,34,35);6-12H,3-5H2,1-2H3,(H,25,28);5-7H,2-4H2,1H3;5-7H,2-4,13H2,1H3;3-6H,1-2H2;2-4,10-11H,1H3;1-2H,(H2,7,8);;;;;1H3;;/q;;;;;;;;;;;;-1;;
InChIKeyMISBJGMYCNEHBM-UHFFFAOYSA-N
XLogP15.20
TPSA770.52 Ų
H-Bond Donors8
H-Bond Acceptors49
Rotatable Bonds45
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003095.81
LogP ≤ 515.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167602604?
The IUPAC name of CID 167602604 (CID 167602604) is not available.
What is the SMILES notation for CID 167602604?
The canonical SMILES for CID 167602604 is CCCCc1cn2cc(N)c(Cl)cc2n1.CCCCc1cn2cc(NC(=O)c3coc(-c4ccnc(C)c4)n3)c(-c3c(F)cccc3OC)cc2n1.CCCCc1cn2cc(NC(=O)c3coc(-c4ccnc(C)c4)n3)c(Cl)cc2n1.CCCCc1cn2cc([N+](=O)[O-])c(Cl)cc2n1.COc1cccc(F)c1-c1cc2nc(CCC(=O)O)cn2cc1NC(=O)c1coc(-c2ccnc(C)c2)n1.COc1cccc(F)c1B(O)O.Nc1cc(Cl)c([N+](=O)[O-])cn1.O=C=O.O=C=O.O=C=O.O=C=O.O=COCCc1cn2cc([N+](=O)[O-])c(Cl)cc2n1.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[CH3-].[W].
What is the InChIKey of CID 167602604?
The InChIKey is MISBJGMYCNEHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3.C27H22FN5O5.C21H20ClN5O2.C11H12ClN3O2.C11H14ClN3.C10H8ClN3O4.C7H8BFO3.C5H4ClN3O2.4CO2.CH3.B19.W/c1-4-5-7-19-14-34-15-22(20(13-25(34)31-19)26-21(29)8-6-9-24(26)36-3)32-27(35)23-16-37-28(33-23)18-10-11-30-17(2)12-18;1-15-10-16(8-9-29-15)27-32-21(14-38-27)26(36)31-20-13-33-12-17(6-7-24(34)35)30-23(33)11-18(20)25-19(28)4-3-5-22(25)37-2;1-3-4-5-15-10-27-11-17(16(22)9-19(27)24-15)25-20(28)18-12-29-21(26-18)14-6-7-23-13(2)8-14;1-2-3-4-8-6-14-7-10(15(16)17)9(12)5-11(14)13-8;1-2-3-4-8-6-15-7-10(13)9(12)5-11(15)14-8;11-8-3-10-12-7(1-2-18-6-15)4-13(10)5-9(8)14(16)17;1-12-6-4-2-3-5(9)7(6)8(10)11;6-3-1-5(7)8-2-4(3)9(10)11;4*2-1-3;;1-11-16(10)19(17(12(2)3)13(4)5)18(14(6)7)15(8)9;/h6,8-16H,4-5,7H2,1-3H3,(H,32,35);3-5,8-14H,6-7H2,1-2H3,(H,31,36)(H,34,35);6-12H,3-5H2,1-2H3,(H,25,28);5-7H,2-4H2,1H3;5-7H,2-4,13H2,1H3;3-6H,1-2H2;2-4,10-11H,1H3;1-2H,(H2,7,8);;;;;1H3;;/q;;;;;;;;;;;;-1;;.
What are the key properties of CID 167602604?
CID 167602604 has a molecular weight of 3095.81 g/mol, XLogP of 15.20, 45 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167602604 is sourced from PubChem (CID 167602604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).