CID 157436611

C127H142BBrClF14N18NaO17 — CID 157436611

IUPAC—
SMILESC.C.C1CCNCC1.CCC.Cc1cc(CN2CCCCC2)ccc1Nc1cccc(F)c1.N#CBr.Nc1cccc(F)c1.Nc1nc2cc(CN3CCCCC3)ccc2n1-c1cccc(F)c1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1cccc(F)c1)c1cccc(C(F)(F)F)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1cccc(C(F)(F)F)c1.O=Cc1ccc(F)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(CN2CCCCC2)ccc1F.O=[N+]([O-])c1cc(CO)ccc1F.[B]C1CCCO1.[Na+].[O-]Cl
InChIInChI=1S/C27H24F4N4O.C19H21FN4.C19H23FN2.C12H15FN2O2.C8H5F3O2.C7H4FNO4.C7H6FNO3.C7H4FNO3.C6H6FN.C5H11N.C4H7BO.C3H8.CBrN.2CH4.ClO.Na/c28-21-8-5-9-22(16-21)35-24-11-10-18(17-34-12-2-1-3-13-34)14-23(24)32-26(35)33-25(36)19-6-4-7-20(15-19)27(29,30)31;20-15-5-4-6-16(12-15)24-18-8-7-14(11-17(18)22-19(24)21)13-23-9-2-1-3-10-23;1-15-12-16(14-22-10-3-2-4-11-22)8-9-19(15)21-18-7-5-6-17(20)13-18;13-11-5-4-10(8-12(11)15(16)17)9-14-6-2-1-3-7-14;9-8(10,11)6-3-1-2-5(4-6)7(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;2*8-6-2-1-5(4-10)3-7(6)9(11)12;7-5-2-1-3-6(8)4-5;1-2-4-6-5-3-1;5-4-2-1-3-6-4;1-3-2;2-1-3;;;1-2;/h4-11,14-16H,1-3,12-13,17H2,(H,32,33,36);4-8,11-12H,1-3,9-10,13H2,(H2,21,22);5-9,12-13,21H,2-4,10-11,14H2,1H3;4-5,8H,1-3,6-7,9H2;1-4H,(H,12,13);1-3H,(H,10,11);1-3,10H,4H2;1-4H;1-4H,8H2;6H,1-5H2;4H,1-3H2;3H2,1-2H3;;2*1H4;;/q;;;;;;;;;;;;;;;-1;+1
InChIKeyNGJSNGKWCVUVLX-UHFFFAOYSA-N
MW2607.77 g/mol
LogP26.86
Rot. Bonds22

About CID 157436611

CID 157436611 (PubChem CID 157436611) has the molecular formula C127H142BBrClF14N18NaO17 and a molecular weight of 2607.77 g/mol.

Molecular Properties

Compound NameCID 157436611
PubChem CID157436611
Molecular FormulaC127H142BBrClF14N18NaO17
Molecular Weight2607.77 g/mol
Exact Mass2604.94
IUPAC Name—
SMILESC.C.C1CCNCC1.CCC.Cc1cc(CN2CCCCC2)ccc1Nc1cccc(F)c1.N#CBr.Nc1cccc(F)c1.Nc1nc2cc(CN3CCCCC3)ccc2n1-c1cccc(F)c1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1cccc(F)c1)c1cccc(C(F)(F)F)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1cccc(C(F)(F)F)c1.O=Cc1ccc(F)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(CN2CCCCC2)ccc1F.O=[N+]([O-])c1cc(CO)ccc1F.[B]C1CCCO1.[Na+].[O-]Cl
InChIInChI=1S/C27H24F4N4O.C19H21FN4.C19H23FN2.C12H15FN2O2.C8H5F3O2.C7H4FNO4.C7H6FNO3.C7H4FNO3.C6H6FN.C5H11N.C4H7BO.C3H8.CBrN.2CH4.ClO.Na/c28-21-8-5-9-22(16-21)35-24-11-10-18(17-34-12-2-1-3-13-34)14-23(24)32-26(35)33-25(36)19-6-4-7-20(15-19)27(29,30)31;20-15-5-4-6-16(12-15)24-18-8-7-14(11-17(18)22-19(24)21)13-23-9-2-1-3-10-23;1-15-12-16(14-22-10-3-2-4-11-22)8-9-19(15)21-18-7-5-6-17(20)13-18;13-11-5-4-10(8-12(11)15(16)17)9-14-6-2-1-3-7-14;9-8(10,11)6-3-1-2-5(4-6)7(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;2*8-6-2-1-5(4-10)3-7(6)9(11)12;7-5-2-1-3-6(8)4-5;1-2-4-6-5-3-1;5-4-2-1-3-6-4;1-3-2;2-1-3;;;1-2;/h4-11,14-16H,1-3,12-13,17H2,(H,32,33,36);4-8,11-12H,1-3,9-10,13H2,(H2,21,22);5-9,12-13,21H,2-4,10-11,14H2,1H3;4-5,8H,1-3,6-7,9H2;1-4H,(H,12,13);1-3H,(H,10,11);1-3,10H,4H2;1-4H;1-4H,8H2;6H,1-5H2;4H,1-3H2;3H2,1-2H3;;2*1H4;;/q;;;;;;;;;;;;;;;-1;+1
InChIKeyNGJSNGKWCVUVLX-UHFFFAOYSA-N
XLogP26.86
TPSA494.34 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002607.77
LogP ≤ 526.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157436611?
The IUPAC name of CID 157436611 (CID 157436611) is not available.
What is the SMILES notation for CID 157436611?
The canonical SMILES for CID 157436611 is C.C.C1CCNCC1.CCC.Cc1cc(CN2CCCCC2)ccc1Nc1cccc(F)c1.N#CBr.Nc1cccc(F)c1.Nc1nc2cc(CN3CCCCC3)ccc2n1-c1cccc(F)c1.O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1cccc(F)c1)c1cccc(C(F)(F)F)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1cccc(C(F)(F)F)c1.O=Cc1ccc(F)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(CN2CCCCC2)ccc1F.O=[N+]([O-])c1cc(CO)ccc1F.[B]C1CCCO1.[Na+].[O-]Cl.
What is the InChIKey of CID 157436611?
The InChIKey is NGJSNGKWCVUVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O.C19H21FN4.C19H23FN2.C12H15FN2O2.C8H5F3O2.C7H4FNO4.C7H6FNO3.C7H4FNO3.C6H6FN.C5H11N.C4H7BO.C3H8.CBrN.2CH4.ClO.Na/c28-21-8-5-9-22(16-21)35-24-11-10-18(17-34-12-2-1-3-13-34)14-23(24)32-26(35)33-25(36)19-6-4-7-20(15-19)27(29,30)31;20-15-5-4-6-16(12-15)24-18-8-7-14(11-17(18)22-19(24)21)13-23-9-2-1-3-10-23;1-15-12-16(14-22-10-3-2-4-11-22)8-9-19(15)21-18-7-5-6-17(20)13-18;13-11-5-4-10(8-12(11)15(16)17)9-14-6-2-1-3-7-14;9-8(10,11)6-3-1-2-5(4-6)7(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;2*8-6-2-1-5(4-10)3-7(6)9(11)12;7-5-2-1-3-6(8)4-5;1-2-4-6-5-3-1;5-4-2-1-3-6-4;1-3-2;2-1-3;;;1-2;/h4-11,14-16H,1-3,12-13,17H2,(H,32,33,36);4-8,11-12H,1-3,9-10,13H2,(H2,21,22);5-9,12-13,21H,2-4,10-11,14H2,1H3;4-5,8H,1-3,6-7,9H2;1-4H,(H,12,13);1-3H,(H,10,11);1-3,10H,4H2;1-4H;1-4H,8H2;6H,1-5H2;4H,1-3H2;3H2,1-2H3;;2*1H4;;/q;;;;;;;;;;;;;;;-1;+1.
What are the key properties of CID 157436611?
CID 157436611 has a molecular weight of 2607.77 g/mol, XLogP of 26.86, 22 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157436611 is sourced from PubChem (CID 157436611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).