CID 159175902

C100H115B2Br4Cl2F2N13Na3O21 — CID 159175902

IUPAC—
SMILESCC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cn(C)nc2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cn(C)nc2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2cn(C)nc2c1.Cl.Cn1cc2c(Br)cc(C(=O)O)cc2n1.Cn1cc2c(Br)cc(CO)cc2n1.NCc1cccc(B(O)O)c1F.[B].[H-].[Na+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C26H26FN3O3.C19H19BrN2O3.C10H9BrN2O2.C10H12O3.C9H7BrN2O2.C9H9BrN2O.C7H9BFNO2.C5H9ClO2.C5H11NO.B.ClH.3Na.2H2O.H/c1-3-32-25(31)13-18-7-4-5-10-24(18)33-16-17-11-21(22-15-30(2)29-23(22)12-17)20-9-6-8-19(14-28)26(20)27;1-3-24-19(23)10-14-6-4-5-7-18(14)25-12-13-8-16(20)15-11-22(2)21-17(15)9-13;1-13-5-7-8(11)3-6(10(14)15-2)4-9(7)12-13;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-12-4-6-7(10)2-5(9(13)14)3-8(6)11-12;1-12-4-7-8(10)2-6(5-13)3-9(7)11-12;9-7-5(4-10)2-1-3-6(7)8(11)12;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;;;;;;;;/h4-12,15H,3,13-14,16,28H2,1-2H3;4-9,11H,3,10,12H2,1-2H3;3-5H,1-2H3;3-6,11H,2,7H2,1H3;2-4H,1H3,(H,13,14);2-4,13H,5H2,1H3;1-3,11-12H,4,10H2;4H,3H2,1-2H3;2-5H2,1H3;;1H;;;;2*1H2;/q;;;;;;;;;;;3*+1;;;-1/p-2
InChIKeySJOWVWMMLIVEDH-UHFFFAOYSA-L
MW2354.20 g/mol
LogP7.77
Rot. Bonds24

About CID 159175902

CID 159175902 (PubChem CID 159175902) has the molecular formula C100H115B2Br4Cl2F2N13Na3O21 and a molecular weight of 2354.20 g/mol.

Molecular Properties

Compound NameCID 159175902
PubChem CID159175902
Molecular FormulaC100H115B2Br4Cl2F2N13Na3O21
Molecular Weight2354.20 g/mol
Exact Mass2348.43
IUPAC Name—
SMILESCC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cn(C)nc2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cn(C)nc2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2cn(C)nc2c1.Cl.Cn1cc2c(Br)cc(C(=O)O)cc2n1.Cn1cc2c(Br)cc(CO)cc2n1.NCc1cccc(B(O)O)c1F.[B].[H-].[Na+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C26H26FN3O3.C19H19BrN2O3.C10H9BrN2O2.C10H12O3.C9H7BrN2O2.C9H9BrN2O.C7H9BFNO2.C5H9ClO2.C5H11NO.B.ClH.3Na.2H2O.H/c1-3-32-25(31)13-18-7-4-5-10-24(18)33-16-17-11-21(22-15-30(2)29-23(22)12-17)20-9-6-8-19(14-28)26(20)27;1-3-24-19(23)10-14-6-4-5-7-18(14)25-12-13-8-16(20)15-11-22(2)21-17(15)9-13;1-13-5-7-8(11)3-6(10(14)15-2)4-9(7)12-13;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-12-4-6-7(10)2-5(9(13)14)3-8(6)11-12;1-12-4-7-8(10)2-6(5-13)3-9(7)11-12;9-7-5(4-10)2-1-3-6(7)8(11)12;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;;;;;;;;/h4-12,15H,3,13-14,16,28H2,1-2H3;4-9,11H,3,10,12H2,1-2H3;3-5H,1-2H3;3-6,11H,2,7H2,1H3;2-4H,1H3,(H,13,14);2-4,13H,5H2,1H3;1-3,11-12H,4,10H2;4H,3H2,1-2H3;2-5H2,1H3;;1H;;;;2*1H2;/q;;;;;;;;;;;3*+1;;;-1/p-2
InChIKeySJOWVWMMLIVEDH-UHFFFAOYSA-L
XLogP7.77
TPSA481.79 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002354.20
LogP ≤ 57.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_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 159175902?
The IUPAC name of CID 159175902 (CID 159175902) is not available.
What is the SMILES notation for CID 159175902?
The canonical SMILES for CID 159175902 is CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cn(C)nc2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cn(C)nc2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2cn(C)nc2c1.Cl.Cn1cc2c(Br)cc(C(=O)O)cc2n1.Cn1cc2c(Br)cc(CO)cc2n1.NCc1cccc(B(O)O)c1F.[B].[H-].[Na+].[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of CID 159175902?
The InChIKey is SJOWVWMMLIVEDH-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H26FN3O3.C19H19BrN2O3.C10H9BrN2O2.C10H12O3.C9H7BrN2O2.C9H9BrN2O.C7H9BFNO2.C5H9ClO2.C5H11NO.B.ClH.3Na.2H2O.H/c1-3-32-25(31)13-18-7-4-5-10-24(18)33-16-17-11-21(22-15-30(2)29-23(22)12-17)20-9-6-8-19(14-28)26(20)27;1-3-24-19(23)10-14-6-4-5-7-18(14)25-12-13-8-16(20)15-11-22(2)21-17(15)9-13;1-13-5-7-8(11)3-6(10(14)15-2)4-9(7)12-13;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-12-4-6-7(10)2-5(9(13)14)3-8(6)11-12;1-12-4-7-8(10)2-6(5-13)3-9(7)11-12;9-7-5(4-10)2-1-3-6(7)8(11)12;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;;;;;;;;/h4-12,15H,3,13-14,16,28H2,1-2H3;4-9,11H,3,10,12H2,1-2H3;3-5H,1-2H3;3-6,11H,2,7H2,1H3;2-4H,1H3,(H,13,14);2-4,13H,5H2,1H3;1-3,11-12H,4,10H2;4H,3H2,1-2H3;2-5H2,1H3;;1H;;;;2*1H2;/q;;;;;;;;;;;3*+1;;;-1/p-2.
What are the key properties of CID 159175902?
CID 159175902 has a molecular weight of 2354.20 g/mol, XLogP of 7.77, 24 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159175902 is sourced from PubChem (CID 159175902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).