CID 157136463

C62H46B7Cl4F11N7O8 — CID 157136463

IUPAC—
SMILESCc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Oc1ccccc1.O=C(Cl)Oc1ccccc1.[2H]C([2H])([2H])NC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1.[B].[B][B][B].[B][B][B]
InChIInChI=1S/C20H14ClF4N3O2.C15H10ClF3O2.C13H12FN3O2.C7H5ClF3N.C7H5ClO2.2B3.B/c1-11-8-14(6-7-26-11)30-13-3-5-18(17(22)10-13)28-19(29)27-12-2-4-16(21)15(9-12)20(23,24)25;16-13-7-6-10(8-12(13)15(17,18)19)9-14(20)21-11-4-2-1-3-5-11;1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8;8-6-2-1-4(12)3-5(6)7(9,10)11;8-7(9)10-6-4-2-1-3-5-6;2*1-3-2;/h2-10H,1H3,(H2,27,28,29);1-8H,9H2;2-7H,15H2,1H3,(H,16,18);1-3H,12H2;1-5H;;;/i;;1D3;;;;;
InChIKeySNXBWYLBXBOGDL-UYAHGHIMSA-N
MW1446.58 g/mol
LogP15.80
Rot. Bonds12

About CID 157136463

CID 157136463 (PubChem CID 157136463) has the molecular formula C62H46B7Cl4F11N7O8 and a molecular weight of 1446.58 g/mol.

Molecular Properties

Compound NameCID 157136463
PubChem CID157136463
Molecular FormulaC62H46B7Cl4F11N7O8
Molecular Weight1446.58 g/mol
Exact Mass1445.28
IUPAC Name—
SMILESCc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Oc1ccccc1.O=C(Cl)Oc1ccccc1.[2H]C([2H])([2H])NC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1.[B].[B][B][B].[B][B][B]
InChIInChI=1S/C20H14ClF4N3O2.C15H10ClF3O2.C13H12FN3O2.C7H5ClF3N.C7H5ClO2.2B3.B/c1-11-8-14(6-7-26-11)30-13-3-5-18(17(22)10-13)28-19(29)27-12-2-4-16(21)15(9-12)20(23,24)25;16-13-7-6-10(8-12(13)15(17,18)19)9-14(20)21-11-4-2-1-3-5-11;1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8;8-6-2-1-4(12)3-5(6)7(9,10)11;8-7(9)10-6-4-2-1-3-5-6;2*1-3-2;/h2-10H,1H3,(H2,27,28,29);1-8H,9H2;2-7H,15H2,1H3,(H,16,18);1-3H,12H2;1-5H;;;/i;;1D3;;;;;
InChIKeySNXBWYLBXBOGDL-UYAHGHIMSA-N
XLogP15.80
TPSA219.11 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001446.58
LogP ≤ 515.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157136463?
The IUPAC name of CID 157136463 (CID 157136463) is not available.
What is the SMILES notation for CID 157136463?
The canonical SMILES for CID 157136463 is Cc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Oc1ccccc1.O=C(Cl)Oc1ccccc1.[2H]C([2H])([2H])NC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1.[B].[B][B][B].[B][B][B].
What is the InChIKey of CID 157136463?
The InChIKey is SNXBWYLBXBOGDL-UYAHGHIMSA-N. The full InChI is InChI=1S/C20H14ClF4N3O2.C15H10ClF3O2.C13H12FN3O2.C7H5ClF3N.C7H5ClO2.2B3.B/c1-11-8-14(6-7-26-11)30-13-3-5-18(17(22)10-13)28-19(29)27-12-2-4-16(21)15(9-12)20(23,24)25;16-13-7-6-10(8-12(13)15(17,18)19)9-14(20)21-11-4-2-1-3-5-11;1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8;8-6-2-1-4(12)3-5(6)7(9,10)11;8-7(9)10-6-4-2-1-3-5-6;2*1-3-2;/h2-10H,1H3,(H2,27,28,29);1-8H,9H2;2-7H,15H2,1H3,(H,16,18);1-3H,12H2;1-5H;;;/i;;1D3;;;;;.
What are the key properties of CID 157136463?
CID 157136463 has a molecular weight of 1446.58 g/mol, XLogP of 15.80, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157136463 is sourced from PubChem (CID 157136463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).