CID 159559240

C69H79BCl5F6N10O11 — CID 159559240

IUPAC—
SMILESC=CC(F)(F)c1nc2ccc(Cl)cc2[nH]c1=O.C=CC(F)(F)c1nc2ccc(Cl)cc2nc1Cl.C=CC(F)(F)c1nc2ccc(Cl)cc2nc1O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)[C@@H]1C.C[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O.Nc1ccc(Cl)cc1N.[B]
InChIInChI=1S/C26H32ClF2N3O5.C15H27NO5.C11H6Cl2F2N2.C11H7ClF2N2O.C6H7ClN2.B/c1-9-26(28,29)20-21(31-17-12-15(27)10-11-16(17)30-20)35-18-13-32(23(34)37-25(6,7)8)19(14(18)2)22(33)36-24(3,4)5;1-9-10(17)8-16(13(19)21-15(5,6)7)11(9)12(18)20-14(2,3)4;1-2-11(14,15)9-10(13)17-8-5-6(12)3-4-7(8)16-9;1-2-11(13,14)9-10(17)16-8-5-6(12)3-4-7(8)15-9;7-4-1-2-5(8)6(9)3-4;/h9-12,14,18-19H,1,13H2,2-8H3;9-11,17H,8H2,1-7H3;2-5H,1H2;2-5H,1H2,(H,16,17);1-3H,8-9H2;/t14-,18+,19+;9-,10+,11+;;;;/m11..../s1
InChIKeyMAAIUAUQLJMMPI-VFXLLGCBSA-N
MW1526.51 g/mol
LogP16.04
Rot. Bonds10

About CID 159559240

CID 159559240 (PubChem CID 159559240) has the molecular formula C69H79BCl5F6N10O11 and a molecular weight of 1526.51 g/mol.

Molecular Properties

Compound NameCID 159559240
PubChem CID159559240
Molecular FormulaC69H79BCl5F6N10O11
Molecular Weight1526.51 g/mol
Exact Mass1523.44
IUPAC Name—
SMILESC=CC(F)(F)c1nc2ccc(Cl)cc2[nH]c1=O.C=CC(F)(F)c1nc2ccc(Cl)cc2nc1Cl.C=CC(F)(F)c1nc2ccc(Cl)cc2nc1O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)[C@@H]1C.C[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O.Nc1ccc(Cl)cc1N.[B]
InChIInChI=1S/C26H32ClF2N3O5.C15H27NO5.C11H6Cl2F2N2.C11H7ClF2N2O.C6H7ClN2.B/c1-9-26(28,29)20-21(31-17-12-15(27)10-11-16(17)30-20)35-18-13-32(23(34)37-25(6,7)8)19(14(18)2)22(33)36-24(3,4)5;1-9-10(17)8-16(13(19)21-15(5,6)7)11(9)12(18)20-14(2,3)4;1-2-11(14,15)9-10(13)17-8-5-6(12)3-4-7(8)16-9;1-2-11(13,14)9-10(17)16-8-5-6(12)3-4-7(8)15-9;7-4-1-2-5(8)6(9)3-4;/h9-12,14,18-19H,1,13H2,2-8H3;9-11,17H,8H2,1-7H3;2-5H,1H2;2-5H,1H2,(H,16,17);1-3H,8-9H2;/t14-,18+,19+;9-,10+,11+;;;;/m11..../s1
InChIKeyMAAIUAUQLJMMPI-VFXLLGCBSA-N
XLogP16.04
TPSA290.49 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.51
LogP ≤ 516.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159559240?
The IUPAC name of CID 159559240 (CID 159559240) is not available.
What is the SMILES notation for CID 159559240?
The canonical SMILES for CID 159559240 is C=CC(F)(F)c1nc2ccc(Cl)cc2[nH]c1=O.C=CC(F)(F)c1nc2ccc(Cl)cc2nc1Cl.C=CC(F)(F)c1nc2ccc(Cl)cc2nc1O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)[C@@H]1C.C[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O.Nc1ccc(Cl)cc1N.[B].
What is the InChIKey of CID 159559240?
The InChIKey is MAAIUAUQLJMMPI-VFXLLGCBSA-N. The full InChI is InChI=1S/C26H32ClF2N3O5.C15H27NO5.C11H6Cl2F2N2.C11H7ClF2N2O.C6H7ClN2.B/c1-9-26(28,29)20-21(31-17-12-15(27)10-11-16(17)30-20)35-18-13-32(23(34)37-25(6,7)8)19(14(18)2)22(33)36-24(3,4)5;1-9-10(17)8-16(13(19)21-15(5,6)7)11(9)12(18)20-14(2,3)4;1-2-11(14,15)9-10(13)17-8-5-6(12)3-4-7(8)16-9;1-2-11(13,14)9-10(17)16-8-5-6(12)3-4-7(8)15-9;7-4-1-2-5(8)6(9)3-4;/h9-12,14,18-19H,1,13H2,2-8H3;9-11,17H,8H2,1-7H3;2-5H,1H2;2-5H,1H2,(H,16,17);1-3H,8-9H2;/t14-,18+,19+;9-,10+,11+;;;;/m11..../s1.
What are the key properties of CID 159559240?
CID 159559240 has a molecular weight of 1526.51 g/mol, XLogP of 16.04, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159559240 is sourced from PubChem (CID 159559240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).