CID 157130897

C139H165BBrF8K2N23NaO28 — CID 157130897

IUPAC—
SMILESC.CC#N.CC(C)(C)OC(=O)N1Cc2cc(Br)cnc2C1.CC(C)(C)OC(=O)N1Cc2cc(CN3CC(F)C3)cnc2C1.CC(C)(C)OC(=O)N1Cc2cc(CO)cnc2C1.CCO.CCOC(=O)c1cnc2c(c1)CN(C(=O)OC(C)(C)C)C2.CCc1cnc2c(c1)CN(C(=O)OC(C)(C)C)C2.CO.O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1Cc2cc(CN3CC(F)C3)cnc2C1.O=C(N1Cc2cc(CN3CC(F)C3)cnc2C1)C(F)(F)F.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+]
InChIInChI=1S/C25H16FN3O6.C24H21F2N5O3.C16H22FN3O2.C15H20N2O4.C14H20N2O2.C13H13F4N3O.C13H18N2O3.C12H15BrN2O2.C2H3N.C2H6O.CH2O3.CH4O.CH4.B.2K.Na.2H/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;25-18-3-1-16(2-4-18)20-5-6-23(31(33)34)21(28-20)8-24(32)30-11-17-7-15(9-27-22(17)14-30)10-29-12-19(26)13-29;1-16(2,3)22-15(21)20-7-12-4-11(5-18-14(12)10-20)6-19-8-13(17)9-19;1-5-20-13(18)10-6-11-8-17(9-12(11)16-7-10)14(19)21-15(2,3)4;1-5-10-6-11-8-16(9-12(11)15-7-10)13(17)18-14(2,3)4;14-10-5-19(6-10)3-8-1-9-4-20(7-11(9)18-2-8)12(21)13(15,16)17;1-13(2,3)18-12(17)15-6-10-4-9(8-16)5-14-11(10)7-15;1-12(2,3)17-11(16)15-6-8-4-9(13)5-14-10(8)7-15;2*1-2-3;2-1-4-3;1-2;;;;;;;/h1-16H;1-7,9,19H,8,10-14H2;4-5,13H,6-10H2,1-3H3;6-7H,5,8-9H2,1-4H3;6-7H,5,8-9H2,1-4H3;1-2,10H,3-7H2;4-5,16H,6-8H2,1-3H3;4-5H,6-7H2,1-3H3;1H3;3H,2H2,1H3;1,3H;2H,1H3;1H4;;;;;;/q;;;;;;;;;;;;;;3*+1;2*-1/p-1
InChIKeyPYQGYAZPPVYVDD-UHFFFAOYSA-M
MW2949.87 g/mol
LogP13.94
Rot. Bonds20

About CID 157130897

CID 157130897 (PubChem CID 157130897) has the molecular formula C139H165BBrF8K2N23NaO28 and a molecular weight of 2949.87 g/mol.

Molecular Properties

Compound NameCID 157130897
PubChem CID157130897
Molecular FormulaC139H165BBrF8K2N23NaO28
Molecular Weight2949.87 g/mol
Exact Mass2947.05
IUPAC Name—
SMILESC.CC#N.CC(C)(C)OC(=O)N1Cc2cc(Br)cnc2C1.CC(C)(C)OC(=O)N1Cc2cc(CN3CC(F)C3)cnc2C1.CC(C)(C)OC(=O)N1Cc2cc(CO)cnc2C1.CCO.CCOC(=O)c1cnc2c(c1)CN(C(=O)OC(C)(C)C)C2.CCc1cnc2c(c1)CN(C(=O)OC(C)(C)C)C2.CO.O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1Cc2cc(CN3CC(F)C3)cnc2C1.O=C(N1Cc2cc(CN3CC(F)C3)cnc2C1)C(F)(F)F.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+]
InChIInChI=1S/C25H16FN3O6.C24H21F2N5O3.C16H22FN3O2.C15H20N2O4.C14H20N2O2.C13H13F4N3O.C13H18N2O3.C12H15BrN2O2.C2H3N.C2H6O.CH2O3.CH4O.CH4.B.2K.Na.2H/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;25-18-3-1-16(2-4-18)20-5-6-23(31(33)34)21(28-20)8-24(32)30-11-17-7-15(9-27-22(17)14-30)10-29-12-19(26)13-29;1-16(2,3)22-15(21)20-7-12-4-11(5-18-14(12)10-20)6-19-8-13(17)9-19;1-5-20-13(18)10-6-11-8-17(9-12(11)16-7-10)14(19)21-15(2,3)4;1-5-10-6-11-8-16(9-12(11)15-7-10)13(17)18-14(2,3)4;14-10-5-19(6-10)3-8-1-9-4-20(7-11(9)18-2-8)12(21)13(15,16)17;1-13(2,3)18-12(17)15-6-10-4-9(8-16)5-14-11(10)7-15;1-12(2,3)17-11(16)15-6-8-4-9(13)5-14-10(8)7-15;2*1-2-3;2-1-4-3;1-2;;;;;;;/h1-16H;1-7,9,19H,8,10-14H2;4-5,13H,6-10H2,1-3H3;6-7H,5,8-9H2,1-4H3;6-7H,5,8-9H2,1-4H3;1-2,10H,3-7H2;4-5,16H,6-8H2,1-3H3;4-5H,6-7H2,1-3H3;1H3;3H,2H2,1H3;1,3H;2H,1H3;1H4;;;;;;/q;;;;;;;;;;;;;;3*+1;2*-1/p-1
InChIKeyPYQGYAZPPVYVDD-UHFFFAOYSA-M
XLogP13.94
TPSA616.31 Ų
H-Bond Donors3
H-Bond Acceptors41
Rotatable Bonds20
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002949.87
LogP ≤ 513.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 157130897?
The IUPAC name of CID 157130897 (CID 157130897) is not available.
What is the SMILES notation for CID 157130897?
The canonical SMILES for CID 157130897 is C.CC#N.CC(C)(C)OC(=O)N1Cc2cc(Br)cnc2C1.CC(C)(C)OC(=O)N1Cc2cc(CN3CC(F)C3)cnc2C1.CC(C)(C)OC(=O)N1Cc2cc(CO)cnc2C1.CCO.CCOC(=O)c1cnc2c(c1)CN(C(=O)OC(C)(C)C)C2.CCc1cnc2c(c1)CN(C(=O)OC(C)(C)C)C2.CO.O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1Cc2cc(CN3CC(F)C3)cnc2C1.O=C(N1Cc2cc(CN3CC(F)C3)cnc2C1)C(F)(F)F.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+].
What is the InChIKey of CID 157130897?
The InChIKey is PYQGYAZPPVYVDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H16FN3O6.C24H21F2N5O3.C16H22FN3O2.C15H20N2O4.C14H20N2O2.C13H13F4N3O.C13H18N2O3.C12H15BrN2O2.C2H3N.C2H6O.CH2O3.CH4O.CH4.B.2K.Na.2H/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;25-18-3-1-16(2-4-18)20-5-6-23(31(33)34)21(28-20)8-24(32)30-11-17-7-15(9-27-22(17)14-30)10-29-12-19(26)13-29;1-16(2,3)22-15(21)20-7-12-4-11(5-18-14(12)10-20)6-19-8-13(17)9-19;1-5-20-13(18)10-6-11-8-17(9-12(11)16-7-10)14(19)21-15(2,3)4;1-5-10-6-11-8-16(9-12(11)15-7-10)13(17)18-14(2,3)4;14-10-5-19(6-10)3-8-1-9-4-20(7-11(9)18-2-8)12(21)13(15,16)17;1-13(2,3)18-12(17)15-6-10-4-9(8-16)5-14-11(10)7-15;1-12(2,3)17-11(16)15-6-8-4-9(13)5-14-10(8)7-15;2*1-2-3;2-1-4-3;1-2;;;;;;;/h1-16H;1-7,9,19H,8,10-14H2;4-5,13H,6-10H2,1-3H3;6-7H,5,8-9H2,1-4H3;6-7H,5,8-9H2,1-4H3;1-2,10H,3-7H2;4-5,16H,6-8H2,1-3H3;4-5H,6-7H2,1-3H3;1H3;3H,2H2,1H3;1,3H;2H,1H3;1H4;;;;;;/q;;;;;;;;;;;;;;3*+1;2*-1/p-1.
What are the key properties of CID 157130897?
CID 157130897 has a molecular weight of 2949.87 g/mol, XLogP of 13.94, 20 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157130897 is sourced from PubChem (CID 157130897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).