CID 172954920

C136H159BBr4F14N20NaO15S — CID 172954920

IUPAC—
SMILESC1=COCCC1.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cc(F)c3c(cnn3C3CCCCO3)c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cc(F)c3c(cnn3C3CCCCO3)c2)=NC1.CO/N=C/c1cc(Br)cc(F)c1F.C[C@H]1CC[C@H](c2cc(F)c3[nH]ncc3c2)NC1.C[C@H]1CC[C@H](c2cc(F)c3c(cnn3C3CCCCO3)c2)NC1.Cc1cc(F)c2c(cnn2C2CCCCO2)c1.Fc1cc(Br)cc2cn[nH]c12.Fc1cc(Br)cc2cnn(C3CCCCO3)c12.O=Cc1cc(Br)cc(F)c1F.[B].[H-].[Na+]
InChIInChI=1S/C23H30FN3O3.C18H24FN3O.C18H22FN3O.C13H16FN3.C13H15FN2O.C12H12BrFN2O.C12H18F3NO5S.C8H6BrF2NO.C7H3BrF2O.C7H4BrFN2.C5H8O.B.Na.H/c1-15-8-9-19(26(14-15)22(28)30-23(2,3)4)16-11-17-13-25-27(21(17)18(24)12-16)20-7-5-6-10-29-20;2*1-12-5-6-16(20-10-12)13-8-14-11-21-22(18(14)15(19)9-13)17-4-2-3-7-23-17;1-8-2-3-12(15-6-8)9-4-10-7-16-17-13(10)11(14)5-9;1-9-6-10-8-15-16(13(10)11(14)7-9)12-4-2-3-5-17-12;13-9-5-8-7-15-16(12(8)10(14)6-9)11-3-1-2-4-17-11;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-13-12-4-5-2-6(9)3-7(10)8(5)11;8-5-1-4(3-11)7(10)6(9)2-5;8-5-1-4-3-10-11-7(4)6(9)2-5;1-2-4-6-5-3-1;;;/h9,11-13,15,20H,5-8,10,14H2,1-4H3;8-9,11-12,16-17,20H,2-7,10H2,1H3;8-9,11-12,17H,2-7,10H2,1H3;4-5,7-8,12,15H,2-3,6H2,1H3,(H,16,17);6-8,12H,2-5H2,1H3;5-7,11H,1-4H2;6,8H,5,7H2,1-4H3;2-4H,1H3;1-3H;1-3H,(H,10,11);2,4H,1,3,5H2;;;/q;;;;;;;;;;;;+1;-1/b;;;;;;;12-4+;;;;;;/t;12-,16+,17?;;8-,12+;;;;;;;;;;/m.0.0........../s1
InChIKeyBVOPDCZYTRMKAW-GTANBGLYSA-N
MW2965.35 g/mol
LogP31.83
Rot. Bonds14

About CID 172954920

CID 172954920 (PubChem CID 172954920) has the molecular formula C136H159BBr4F14N20NaO15S and a molecular weight of 2965.35 g/mol.

Molecular Properties

Compound NameCID 172954920
PubChem CID172954920
Molecular FormulaC136H159BBr4F14N20NaO15S
Molecular Weight2965.35 g/mol
Exact Mass2959.85
IUPAC Name—
SMILESC1=COCCC1.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cc(F)c3c(cnn3C3CCCCO3)c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cc(F)c3c(cnn3C3CCCCO3)c2)=NC1.CO/N=C/c1cc(Br)cc(F)c1F.C[C@H]1CC[C@H](c2cc(F)c3[nH]ncc3c2)NC1.C[C@H]1CC[C@H](c2cc(F)c3c(cnn3C3CCCCO3)c2)NC1.Cc1cc(F)c2c(cnn2C2CCCCO2)c1.Fc1cc(Br)cc2cn[nH]c12.Fc1cc(Br)cc2cnn(C3CCCCO3)c12.O=Cc1cc(Br)cc(F)c1F.[B].[H-].[Na+]
InChIInChI=1S/C23H30FN3O3.C18H24FN3O.C18H22FN3O.C13H16FN3.C13H15FN2O.C12H12BrFN2O.C12H18F3NO5S.C8H6BrF2NO.C7H3BrF2O.C7H4BrFN2.C5H8O.B.Na.H/c1-15-8-9-19(26(14-15)22(28)30-23(2,3)4)16-11-17-13-25-27(21(17)18(24)12-16)20-7-5-6-10-29-20;2*1-12-5-6-16(20-10-12)13-8-14-11-21-22(18(14)15(19)9-13)17-4-2-3-7-23-17;1-8-2-3-12(15-6-8)9-4-10-7-16-17-13(10)11(14)5-9;1-9-6-10-8-15-16(13(10)11(14)7-9)12-4-2-3-5-17-12;13-9-5-8-7-15-16(12(8)10(14)6-9)11-3-1-2-4-17-11;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-13-12-4-5-2-6(9)3-7(10)8(5)11;8-5-1-4(3-11)7(10)6(9)2-5;8-5-1-4-3-10-11-7(4)6(9)2-5;1-2-4-6-5-3-1;;;/h9,11-13,15,20H,5-8,10,14H2,1-4H3;8-9,11-12,16-17,20H,2-7,10H2,1H3;8-9,11-12,17H,2-7,10H2,1H3;4-5,7-8,12,15H,2-3,6H2,1H3,(H,16,17);6-8,12H,2-5H2,1H3;5-7,11H,1-4H2;6,8H,5,7H2,1-4H3;2-4H,1H3;1-3H;1-3H,(H,10,11);2,4H,1,3,5H2;;;/q;;;;;;;;;;;;+1;-1/b;;;;;;;12-4+;;;;;;/t;12-,16+,17?;;8-,12+;;;;;;;;;;/m.0.0........../s1
InChIKeyBVOPDCZYTRMKAW-GTANBGLYSA-N
XLogP31.83
TPSA379.37 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds14
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002965.35
LogP ≤ 531.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 172954920?
The IUPAC name of CID 172954920 (CID 172954920) is not available.
What is the SMILES notation for CID 172954920?
The canonical SMILES for CID 172954920 is C1=COCCC1.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cc(F)c3c(cnn3C3CCCCO3)c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cc(F)c3c(cnn3C3CCCCO3)c2)=NC1.CO/N=C/c1cc(Br)cc(F)c1F.C[C@H]1CC[C@H](c2cc(F)c3[nH]ncc3c2)NC1.C[C@H]1CC[C@H](c2cc(F)c3c(cnn3C3CCCCO3)c2)NC1.Cc1cc(F)c2c(cnn2C2CCCCO2)c1.Fc1cc(Br)cc2cn[nH]c12.Fc1cc(Br)cc2cnn(C3CCCCO3)c12.O=Cc1cc(Br)cc(F)c1F.[B].[H-].[Na+].
What is the InChIKey of CID 172954920?
The InChIKey is BVOPDCZYTRMKAW-GTANBGLYSA-N. The full InChI is InChI=1S/C23H30FN3O3.C18H24FN3O.C18H22FN3O.C13H16FN3.C13H15FN2O.C12H12BrFN2O.C12H18F3NO5S.C8H6BrF2NO.C7H3BrF2O.C7H4BrFN2.C5H8O.B.Na.H/c1-15-8-9-19(26(14-15)22(28)30-23(2,3)4)16-11-17-13-25-27(21(17)18(24)12-16)20-7-5-6-10-29-20;2*1-12-5-6-16(20-10-12)13-8-14-11-21-22(18(14)15(19)9-13)17-4-2-3-7-23-17;1-8-2-3-12(15-6-8)9-4-10-7-16-17-13(10)11(14)5-9;1-9-6-10-8-15-16(13(10)11(14)7-9)12-4-2-3-5-17-12;13-9-5-8-7-15-16(12(8)10(14)6-9)11-3-1-2-4-17-11;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-13-12-4-5-2-6(9)3-7(10)8(5)11;8-5-1-4(3-11)7(10)6(9)2-5;8-5-1-4-3-10-11-7(4)6(9)2-5;1-2-4-6-5-3-1;;;/h9,11-13,15,20H,5-8,10,14H2,1-4H3;8-9,11-12,16-17,20H,2-7,10H2,1H3;8-9,11-12,17H,2-7,10H2,1H3;4-5,7-8,12,15H,2-3,6H2,1H3,(H,16,17);6-8,12H,2-5H2,1H3;5-7,11H,1-4H2;6,8H,5,7H2,1-4H3;2-4H,1H3;1-3H;1-3H,(H,10,11);2,4H,1,3,5H2;;;/q;;;;;;;;;;;;+1;-1/b;;;;;;;12-4+;;;;;;/t;12-,16+,17?;;8-,12+;;;;;;;;;;/m.0.0........../s1.
What are the key properties of CID 172954920?
CID 172954920 has a molecular weight of 2965.35 g/mol, XLogP of 31.83, 14 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172954920 is sourced from PubChem (CID 172954920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).