CID 157420798

C71H85B2Br2F3K2N13Na2O17 — CID 157420798

IUPAC—

SMILESC.CC(=O)NC[C@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C(=O)O1.CCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cn1.CCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cn1.CO.O=CO[O-].O=Cc1ccc(Br)cn1.OCc1ccc(Br)cn1.[B].[H-].[H-].[K+].[K+].[N-]=[N+]=[N-].[Na+].[Na+]

InChIInChI=1S/2C19H20FN3O3.C18H24BFN2O5.C6H6BrNO.C6H4BrNO.CH2O3.CH4O.CH4.B.2K.N3.2Na.2H/c2*1-3-14-5-4-13(9-22-14)17-7-6-15(8-18(17)20)23-11-16(26-19(23)25)10-21-12(2)24;1-11(23)21-9-13-10-22(16(24)25-13)12-6-7-14(15(20)8-12)19-26-17(2,3)18(4,5)27-19;2*7-5-1-2-6(4-9)8-3-5;2-1-4-3;1-2;;;;;1-3-2;;;;/h2*4-9,16H,3,10-11H2,1-2H3,(H,21,24);6-8,13H,9-10H2,1-5H3,(H,21,23);1-3,9H,4H2;1-4H;1,3H;2H,1H3;1H4;;;;;;;;/q;;;;;;;;;2*+1;-1;2*+1;2*-1/p-1/t2*16-;13-;;;;;;;;;;;;;/m000............./s1

InChIKeyVLVBYJBAOTYXIL-UJSITIDLSA-M

MW1755.14 g/mol

LogP-2.19

Rot. Bonds17

About CID 157420798

CID 157420798 (PubChem CID 157420798) has the molecular formula C71H85B2Br2F3K2N13Na2O17 and a molecular weight of 1755.14 g/mol.

Molecular Properties

Compound Name	CID 157420798
PubChem CID	157420798
Molecular Formula	C71H85B2Br2F3K2N13Na2O17
Molecular Weight	1755.14 g/mol
Exact Mass	1752.38
IUPAC Name	—
SMILES	C.CC(=O)NC[C@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C(=O)O1.CCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cn1.CCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cn1.CO.O=CO[O-].O=Cc1ccc(Br)cn1.OCc1ccc(Br)cn1.[B].[H-].[H-].[K+].[K+].[N-]=[N+]=[N-].[Na+].[Na+]
InChI	InChI=1S/2C19H20FN3O3.C18H24BFN2O5.C6H6BrNO.C6H4BrNO.CH2O3.CH4O.CH4.B.2K.N3.2Na.2H/c21-3-14-5-4-13(9-22-14)17-7-6-15(8-18(17)20)23-11-16(26-19(23)25)10-21-12(2)24;1-11(23)21-9-13-10-22(16(24)25-13)12-6-7-14(15(20)8-12)19-26-17(2,3)18(4,5)27-19;27-5-1-2-6(4-9)8-3-5;2-1-4-3;1-2;;;;;1-3-2;;;;/h24-9,16H,3,10-11H2,1-2H3,(H,21,24);6-8,13H,9-10H2,1-5H3,(H,21,23);1-3,9H,4H2;1-4H;1,3H;2H,1H3;1H4;;;;;;;;/q;;;;;;;;;2+1;-1;2+1;2-1/p-1/t2*16-;13-;;;;;;;;;;;;;/m000............./s1
InChIKey	VLVBYJBAOTYXIL-UJSITIDLSA-M
XLogP	-2.19
TPSA	411.53 Å²
H-Bond Donors	5
H-Bond Acceptors	21
Rotatable Bonds	17
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1755.14
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157420798?

The IUPAC name of CID 157420798 (CID 157420798) is not available.

What is the SMILES notation for CID 157420798?

The canonical SMILES for CID 157420798 is C.CC(=O)NC[C@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C(=O)O1.CCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cn1.CCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cn1.CO.O=CO[O-].O=Cc1ccc(Br)cn1.OCc1ccc(Br)cn1.[B].[H-].[H-].[K+].[K+].[N-]=[N+]=[N-].[Na+].[Na+].

What is the InChIKey of CID 157420798?

The InChIKey is VLVBYJBAOTYXIL-UJSITIDLSA-M. The full InChI is InChI=1S/2C19H20FN3O3.C18H24BFN2O5.C6H6BrNO.C6H4BrNO.CH2O3.CH4O.CH4.B.2K.N3.2Na.2H/c2*1-3-14-5-4-13(9-22-14)17-7-6-15(8-18(17)20)23-11-16(26-19(23)25)10-21-12(2)24;1-11(23)21-9-13-10-22(16(24)25-13)12-6-7-14(15(20)8-12)19-26-17(2,3)18(4,5)27-19;2*7-5-1-2-6(4-9)8-3-5;2-1-4-3;1-2;;;;;1-3-2;;;;/h2*4-9,16H,3,10-11H2,1-2H3,(H,21,24);6-8,13H,9-10H2,1-5H3,(H,21,23);1-3,9H,4H2;1-4H;1,3H;2H,1H3;1H4;;;;;;;;/q;;;;;;;;;2*+1;-1;2*+1;2*-1/p-1/t2*16-;13-;;;;;;;;;;;;;/m000............./s1.

What are the key properties of CID 157420798?

CID 157420798 has a molecular weight of 1755.14 g/mol, XLogP of -2.19, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157420798 is sourced from PubChem (CID 157420798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).