CID 161443401

C185H211BBr2Cl6F10N20NaO27S — CID 161443401

IUPAC—
SMILESC.C1CCOCC1.CO.COC(=O)c1ccc(Br)cc1F.COC(=O)c1ccc(N2CCOCC2)cc1F.C[C@H](N)Cc1c[nH]c2ccccc12.C[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc(N3CCOCC3)cc2F)N1.C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N3CCOCC3)cc2F)N1.C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N3CCOCC3)cc2F)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCOCC3)cc2F)N1.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCOCC3)cc2F)N1C(=O)CCl.O=C(Cl)CCl.O=C(Cl)CCl.O=C(O)c1ccc(Br)cc1F.O=C(O)c1ccc(N2CCOCC2)cc1F.O=S(=O)(O)O.OCc1ccc(N2CCOCC2)cc1F.[B].[H-].[Na+]
InChIInChI=1S/2C24H25ClFN3O2.3C22H24FN3O.C12H14FNO3.C11H12FNO3.C11H14FNO2.C11H14N2.C8H6BrFO2.C7H4BrFO2.C5H10O.2C2H2Cl2O.CH4O.CH4.B.Na.H2O4S.H/c2*1-15-12-19-17-4-2-3-5-21(17)27-23(19)24(29(15)22(30)14-25)18-7-6-16(13-20(18)26)28-8-10-31-11-9-28;3*1-14-12-18-16-4-2-3-5-20(16)25-22(18)21(24-14)17-7-6-15(13-19(17)23)26-8-10-27-11-9-26;1-16-12(15)10-3-2-9(8-11(10)13)14-4-6-17-7-5-14;12-10-7-8(1-2-9(10)11(14)15)13-3-5-16-6-4-13;12-11-7-10(2-1-9(11)8-14)13-3-5-15-6-4-13;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;1-12-8(11)6-3-2-5(9)4-7(6)10;8-4-1-2-5(7(10)11)6(9)3-4;1-2-4-6-5-3-1;2*3-1-2(4)5;1-2;;;;1-5(2,3)4;/h2*2-7,13,15,24,27H,8-12,14H2,1H3;3*2-7,13-14,21,24-25H,8-12H2,1H3;2-3,8H,4-7H2,1H3;1-2,7H,3-6H2,(H,14,15);1-2,7,14H,3-6,8H2;2-5,7-8,13H,6,12H2,1H3;2-4H,1H3;1-3H,(H,10,11);1-5H2;2*1H2;2H,1H3;1H4;;;(H2,1,2,3,4);/q;;;;;;;;;;;;;;;;;+1;;-1/t15-,24+;15-,24-;14-,21?;14-,21+;14-,21-;;;;8-;;;;;;;;;;;/m00000...0.........../s1
InChIKeyXBZHIJOLJKSHRW-XVBCVXTLSA-N
MW3775.21 g/mol
LogP29.97
Rot. Bonds24

About CID 161443401

CID 161443401 (PubChem CID 161443401) has the molecular formula C185H211BBr2Cl6F10N20NaO27S and a molecular weight of 3775.21 g/mol.

Molecular Properties

Compound NameCID 161443401
PubChem CID161443401
Molecular FormulaC185H211BBr2Cl6F10N20NaO27S
Molecular Weight3775.21 g/mol
Exact Mass3768.18
IUPAC Name—
SMILESC.C1CCOCC1.CO.COC(=O)c1ccc(Br)cc1F.COC(=O)c1ccc(N2CCOCC2)cc1F.C[C@H](N)Cc1c[nH]c2ccccc12.C[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc(N3CCOCC3)cc2F)N1.C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N3CCOCC3)cc2F)N1.C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N3CCOCC3)cc2F)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCOCC3)cc2F)N1.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCOCC3)cc2F)N1C(=O)CCl.O=C(Cl)CCl.O=C(Cl)CCl.O=C(O)c1ccc(Br)cc1F.O=C(O)c1ccc(N2CCOCC2)cc1F.O=S(=O)(O)O.OCc1ccc(N2CCOCC2)cc1F.[B].[H-].[Na+]
InChIInChI=1S/2C24H25ClFN3O2.3C22H24FN3O.C12H14FNO3.C11H12FNO3.C11H14FNO2.C11H14N2.C8H6BrFO2.C7H4BrFO2.C5H10O.2C2H2Cl2O.CH4O.CH4.B.Na.H2O4S.H/c2*1-15-12-19-17-4-2-3-5-21(17)27-23(19)24(29(15)22(30)14-25)18-7-6-16(13-20(18)26)28-8-10-31-11-9-28;3*1-14-12-18-16-4-2-3-5-20(16)25-22(18)21(24-14)17-7-6-15(13-19(17)23)26-8-10-27-11-9-26;1-16-12(15)10-3-2-9(8-11(10)13)14-4-6-17-7-5-14;12-10-7-8(1-2-9(10)11(14)15)13-3-5-16-6-4-13;12-11-7-10(2-1-9(11)8-14)13-3-5-15-6-4-13;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;1-12-8(11)6-3-2-5(9)4-7(6)10;8-4-1-2-5(7(10)11)6(9)3-4;1-2-4-6-5-3-1;2*3-1-2(4)5;1-2;;;;1-5(2,3)4;/h2*2-7,13,15,24,27H,8-12,14H2,1H3;3*2-7,13-14,21,24-25H,8-12H2,1H3;2-3,8H,4-7H2,1H3;1-2,7H,3-6H2,(H,14,15);1-2,7,14H,3-6,8H2;2-5,7-8,13H,6,12H2,1H3;2-4H,1H3;1-3H,(H,10,11);1-5H2;2*1H2;2H,1H3;1H4;;;(H2,1,2,3,4);/q;;;;;;;;;;;;;;;;;+1;;-1/t15-,24+;15-,24-;14-,21?;14-,21+;14-,21-;;;;8-;;;;;;;;;;;/m00000...0.........../s1
InChIKeyXBZHIJOLJKSHRW-XVBCVXTLSA-N
XLogP29.97
TPSA582.86 Ų
H-Bond Donors16
H-Bond Acceptors35
Rotatable Bonds24
Heavy Atoms253
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003775.21
LogP ≤ 529.97
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161443401?
The IUPAC name of CID 161443401 (CID 161443401) is not available.
What is the SMILES notation for CID 161443401?
The canonical SMILES for CID 161443401 is C.C1CCOCC1.CO.COC(=O)c1ccc(Br)cc1F.COC(=O)c1ccc(N2CCOCC2)cc1F.C[C@H](N)Cc1c[nH]c2ccccc12.C[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc(N3CCOCC3)cc2F)N1.C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N3CCOCC3)cc2F)N1.C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N3CCOCC3)cc2F)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCOCC3)cc2F)N1.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCOCC3)cc2F)N1C(=O)CCl.O=C(Cl)CCl.O=C(Cl)CCl.O=C(O)c1ccc(Br)cc1F.O=C(O)c1ccc(N2CCOCC2)cc1F.O=S(=O)(O)O.OCc1ccc(N2CCOCC2)cc1F.[B].[H-].[Na+].
What is the InChIKey of CID 161443401?
The InChIKey is XBZHIJOLJKSHRW-XVBCVXTLSA-N. The full InChI is InChI=1S/2C24H25ClFN3O2.3C22H24FN3O.C12H14FNO3.C11H12FNO3.C11H14FNO2.C11H14N2.C8H6BrFO2.C7H4BrFO2.C5H10O.2C2H2Cl2O.CH4O.CH4.B.Na.H2O4S.H/c2*1-15-12-19-17-4-2-3-5-21(17)27-23(19)24(29(15)22(30)14-25)18-7-6-16(13-20(18)26)28-8-10-31-11-9-28;3*1-14-12-18-16-4-2-3-5-20(16)25-22(18)21(24-14)17-7-6-15(13-19(17)23)26-8-10-27-11-9-26;1-16-12(15)10-3-2-9(8-11(10)13)14-4-6-17-7-5-14;12-10-7-8(1-2-9(10)11(14)15)13-3-5-16-6-4-13;12-11-7-10(2-1-9(11)8-14)13-3-5-15-6-4-13;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;1-12-8(11)6-3-2-5(9)4-7(6)10;8-4-1-2-5(7(10)11)6(9)3-4;1-2-4-6-5-3-1;2*3-1-2(4)5;1-2;;;;1-5(2,3)4;/h2*2-7,13,15,24,27H,8-12,14H2,1H3;3*2-7,13-14,21,24-25H,8-12H2,1H3;2-3,8H,4-7H2,1H3;1-2,7H,3-6H2,(H,14,15);1-2,7,14H,3-6,8H2;2-5,7-8,13H,6,12H2,1H3;2-4H,1H3;1-3H,(H,10,11);1-5H2;2*1H2;2H,1H3;1H4;;;(H2,1,2,3,4);/q;;;;;;;;;;;;;;;;;+1;;-1/t15-,24+;15-,24-;14-,21?;14-,21+;14-,21-;;;;8-;;;;;;;;;;;/m00000...0.........../s1.
What are the key properties of CID 161443401?
CID 161443401 has a molecular weight of 3775.21 g/mol, XLogP of 29.97, 24 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161443401 is sourced from PubChem (CID 161443401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).