CID 159452716

C99H120BBrCl10FN24O12 — CID 159452716

IUPAC—
SMILESCCc1nccc(C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1N.CCc1nccc(C)c1N.CCc1nccc(C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]OC1CCCCC1F
InChIInChI=1S/C25H30Cl2N6O3.C15H13Cl3N4O2.C15H12Cl2N4O2.C10H20N2O2.2C8H12N2.C6H11BFO2.C6H7BrN2.C6H3Cl3N2O/c1-7-18-19(14(2)8-9-28-18)33-22-16(12-17(26)20(27)29-22)21(30-23(33)34)32-11-10-31(13-15(32)3)24(35)36-25(4,5)6;1-3-10-11(7(2)4-5-19-10)20-15(24)22-14(23)8-6-9(16)13(18)21-12(8)17;1-3-10-11(7(2)4-5-18-10)21-13-8(14(22)20-15(21)23)6-9(16)12(17)19-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-3-7-8(9)6(2)4-5-10-7;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9/h8-9,12,15H,7,10-11,13H2,1-6H3;4-6H,3H2,1-2H3,(H2,20,22,23,24);4-6H,3H2,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;2*4-5H,3,9H2,1-2H3;5-6,9H,1-4H2;2-3H,8H2,1H3;1H,(H2,10,12)/t15-;;;8-;;;;;/m0..0...../s1
InChIKeyZKLLJNZGURSUJL-LCKROOOISA-N
MW2302.45 g/mol
LogP20.69
Rot. Bonds13

About CID 159452716

CID 159452716 (PubChem CID 159452716) has the molecular formula C99H120BBrCl10FN24O12 and a molecular weight of 2302.45 g/mol.

Molecular Properties

Compound NameCID 159452716
PubChem CID159452716
Molecular FormulaC99H120BBrCl10FN24O12
Molecular Weight2302.45 g/mol
Exact Mass2295.57
IUPAC Name—
SMILESCCc1nccc(C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1N.CCc1nccc(C)c1N.CCc1nccc(C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]OC1CCCCC1F
InChIInChI=1S/C25H30Cl2N6O3.C15H13Cl3N4O2.C15H12Cl2N4O2.C10H20N2O2.2C8H12N2.C6H11BFO2.C6H7BrN2.C6H3Cl3N2O/c1-7-18-19(14(2)8-9-28-18)33-22-16(12-17(26)20(27)29-22)21(30-23(33)34)32-11-10-31(13-15(32)3)24(35)36-25(4,5)6;1-3-10-11(7(2)4-5-19-10)20-15(24)22-14(23)8-6-9(16)13(18)21-12(8)17;1-3-10-11(7(2)4-5-18-10)21-13-8(14(22)20-15(21)23)6-9(16)12(17)19-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-3-7-8(9)6(2)4-5-10-7;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9/h8-9,12,15H,7,10-11,13H2,1-6H3;4-6H,3H2,1-2H3,(H2,20,22,23,24);4-6H,3H2,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;2*4-5H,3,9H2,1-2H3;5-6,9H,1-4H2;2-3H,8H2,1H3;1H,(H2,10,12)/t15-;;;8-;;;;;/m0..0...../s1
InChIKeyZKLLJNZGURSUJL-LCKROOOISA-N
XLogP20.69
TPSA501.81 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002302.45
LogP ≤ 520.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159452716?
The IUPAC name of CID 159452716 (CID 159452716) is not available.
What is the SMILES notation for CID 159452716?
The canonical SMILES for CID 159452716 is CCc1nccc(C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1N.CCc1nccc(C)c1N.CCc1nccc(C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]OC1CCCCC1F.
What is the InChIKey of CID 159452716?
The InChIKey is ZKLLJNZGURSUJL-LCKROOOISA-N. The full InChI is InChI=1S/C25H30Cl2N6O3.C15H13Cl3N4O2.C15H12Cl2N4O2.C10H20N2O2.2C8H12N2.C6H11BFO2.C6H7BrN2.C6H3Cl3N2O/c1-7-18-19(14(2)8-9-28-18)33-22-16(12-17(26)20(27)29-22)21(30-23(33)34)32-11-10-31(13-15(32)3)24(35)36-25(4,5)6;1-3-10-11(7(2)4-5-19-10)20-15(24)22-14(23)8-6-9(16)13(18)21-12(8)17;1-3-10-11(7(2)4-5-18-10)21-13-8(14(22)20-15(21)23)6-9(16)12(17)19-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-3-7-8(9)6(2)4-5-10-7;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9/h8-9,12,15H,7,10-11,13H2,1-6H3;4-6H,3H2,1-2H3,(H2,20,22,23,24);4-6H,3H2,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;2*4-5H,3,9H2,1-2H3;5-6,9H,1-4H2;2-3H,8H2,1H3;1H,(H2,10,12)/t15-;;;8-;;;;;/m0..0...../s1.
What are the key properties of CID 159452716?
CID 159452716 has a molecular weight of 2302.45 g/mol, XLogP of 20.69, 13 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159452716 is sourced from PubChem (CID 159452716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).