CID 158879000

C139H181B2Cl6F11N27O15P — CID 158879000

IUPAC—
SMILESCCOC(OCC)OCC.CN1CCNCC1.Cc1ccc(N)c(N)c1F.Cc1ccc2c(c1F)CC(=O)C(=O)N2.Cc1ccc2nc(Cl)c(Cl)nc2c1F.Cc1ccc2nc(N3CCN(C)CC3)c(CN)nc2c1F.Cc1ccc2nc(N3CCN(C)CC3)c(Cl)nc2c1F.Cc1ccc2nc(N3CCN(C)CC3)c3nncn3c2c1F.Cc1cccc(CC(=O)OC(C)(C)C)c1F.Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F.Cc1cccc(N)c1F.O.O=P(Cl)(Cl)Cl.[B]c1ccc(C)c(F)c1CC(=O)OC(C)(C)C.[B]c1ccc(C)c(F)c1N.[H]/N=N/[H].[H][H]
InChIInChI=1S/C17H24FNO4.C15H17FN6.C15H20FN5.C14H16ClFN4.C13H16BFO2.C13H17FO2.C10H8FNO2.C9H5Cl2FN2.C7H7BFN.C7H9FN2.C7H8FN.C7H16O3.C5H12N2.Cl3OP.H2N2.H2O.H2/c1-11-9-8-10-12(13(11)18)19(14(20)22-16(2,3)4)15(21)23-17(5,6)7;1-10-3-4-11-13(12(10)16)22-9-17-19-15(22)14(18-11)21-7-5-20(2)6-8-21;1-10-3-4-11-14(13(10)16)18-12(9-17)15(19-11)21-7-5-20(2)6-8-21;1-9-3-4-10-12(11(9)16)18-13(15)14(17-10)20-7-5-19(2)6-8-20;1-8-5-6-10(14)9(12(8)15)7-11(16)17-13(2,3)4;1-9-6-5-7-10(12(9)14)8-11(15)16-13(2,3)4;1-5-2-3-7-6(9(5)11)4-8(13)10(14)12-7;1-4-2-3-5-7(6(4)12)14-9(11)8(10)13-5;1-4-2-3-5(8)7(10)6(4)9;1-4-2-3-5(9)7(10)6(4)8;1-5-3-2-4-6(9)7(5)8;1-4-8-7(9-5-2)10-6-3;1-7-4-2-6-3-5-7;1-5(2,3)4;1-2;;/h8-10H,1-7H3;3-4,9H,5-8H2,1-2H3;3-4H,5-9,17H2,1-2H3;3-4H,5-8H2,1-2H3;5-6H,7H2,1-4H3;5-7H,8H2,1-4H3;2-3H,4H2,1H3,(H,12,14);2-3H,1H3;2-3H,10H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;7H,4-6H2,1-3H3;6H,2-5H2,1H3;;1-2H;1H2;1H/b;;;;;;;;;;;;;;2-1+;;
InChIKeyBCFOAWDBDIXFCL-YFEGVINTSA-N
MW2944.44 g/mol
LogP26.72
Rot. Bonds15

About CID 158879000

CID 158879000 (PubChem CID 158879000) has the molecular formula C139H181B2Cl6F11N27O15P and a molecular weight of 2944.44 g/mol.

Molecular Properties

Compound NameCID 158879000
PubChem CID158879000
Molecular FormulaC139H181B2Cl6F11N27O15P
Molecular Weight2944.44 g/mol
Exact Mass2940.21
IUPAC Name—
SMILESCCOC(OCC)OCC.CN1CCNCC1.Cc1ccc(N)c(N)c1F.Cc1ccc2c(c1F)CC(=O)C(=O)N2.Cc1ccc2nc(Cl)c(Cl)nc2c1F.Cc1ccc2nc(N3CCN(C)CC3)c(CN)nc2c1F.Cc1ccc2nc(N3CCN(C)CC3)c(Cl)nc2c1F.Cc1ccc2nc(N3CCN(C)CC3)c3nncn3c2c1F.Cc1cccc(CC(=O)OC(C)(C)C)c1F.Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F.Cc1cccc(N)c1F.O.O=P(Cl)(Cl)Cl.[B]c1ccc(C)c(F)c1CC(=O)OC(C)(C)C.[B]c1ccc(C)c(F)c1N.[H]/N=N/[H].[H][H]
InChIInChI=1S/C17H24FNO4.C15H17FN6.C15H20FN5.C14H16ClFN4.C13H16BFO2.C13H17FO2.C10H8FNO2.C9H5Cl2FN2.C7H7BFN.C7H9FN2.C7H8FN.C7H16O3.C5H12N2.Cl3OP.H2N2.H2O.H2/c1-11-9-8-10-12(13(11)18)19(14(20)22-16(2,3)4)15(21)23-17(5,6)7;1-10-3-4-11-13(12(10)16)22-9-17-19-15(22)14(18-11)21-7-5-20(2)6-8-21;1-10-3-4-11-14(13(10)16)18-12(9-17)15(19-11)21-7-5-20(2)6-8-21;1-9-3-4-10-12(11(9)16)18-13(15)14(17-10)20-7-5-19(2)6-8-20;1-8-5-6-10(14)9(12(8)15)7-11(16)17-13(2,3)4;1-9-6-5-7-10(12(9)14)8-11(15)16-13(2,3)4;1-5-2-3-7-6(9(5)11)4-8(13)10(14)12-7;1-4-2-3-5-7(6(4)12)14-9(11)8(10)13-5;1-4-2-3-5(8)7(10)6(4)9;1-4-2-3-5(9)7(10)6(4)8;1-5-3-2-4-6(9)7(5)8;1-4-8-7(9-5-2)10-6-3;1-7-4-2-6-3-5-7;1-5(2,3)4;1-2;;/h8-10H,1-7H3;3-4,9H,5-8H2,1-2H3;3-4H,5-9,17H2,1-2H3;3-4H,5-8H2,1-2H3;5-6H,7H2,1-4H3;5-7H,8H2,1-4H3;2-3H,4H2,1H3,(H,12,14);2-3H,1H3;2-3H,10H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;7H,4-6H2,1-3H3;6H,2-5H2,1H3;;1-2H;1H2;1H/b;;;;;;;;;;;;;;2-1+;;
InChIKeyBCFOAWDBDIXFCL-YFEGVINTSA-N
XLogP26.72
TPSA563.80 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds15
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002944.44
LogP ≤ 526.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158879000?
The IUPAC name of CID 158879000 (CID 158879000) is not available.
What is the SMILES notation for CID 158879000?
The canonical SMILES for CID 158879000 is CCOC(OCC)OCC.CN1CCNCC1.Cc1ccc(N)c(N)c1F.Cc1ccc2c(c1F)CC(=O)C(=O)N2.Cc1ccc2nc(Cl)c(Cl)nc2c1F.Cc1ccc2nc(N3CCN(C)CC3)c(CN)nc2c1F.Cc1ccc2nc(N3CCN(C)CC3)c(Cl)nc2c1F.Cc1ccc2nc(N3CCN(C)CC3)c3nncn3c2c1F.Cc1cccc(CC(=O)OC(C)(C)C)c1F.Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F.Cc1cccc(N)c1F.O.O=P(Cl)(Cl)Cl.[B]c1ccc(C)c(F)c1CC(=O)OC(C)(C)C.[B]c1ccc(C)c(F)c1N.[H]/N=N/[H].[H][H].
What is the InChIKey of CID 158879000?
The InChIKey is BCFOAWDBDIXFCL-YFEGVINTSA-N. The full InChI is InChI=1S/C17H24FNO4.C15H17FN6.C15H20FN5.C14H16ClFN4.C13H16BFO2.C13H17FO2.C10H8FNO2.C9H5Cl2FN2.C7H7BFN.C7H9FN2.C7H8FN.C7H16O3.C5H12N2.Cl3OP.H2N2.H2O.H2/c1-11-9-8-10-12(13(11)18)19(14(20)22-16(2,3)4)15(21)23-17(5,6)7;1-10-3-4-11-13(12(10)16)22-9-17-19-15(22)14(18-11)21-7-5-20(2)6-8-21;1-10-3-4-11-14(13(10)16)18-12(9-17)15(19-11)21-7-5-20(2)6-8-21;1-9-3-4-10-12(11(9)16)18-13(15)14(17-10)20-7-5-19(2)6-8-20;1-8-5-6-10(14)9(12(8)15)7-11(16)17-13(2,3)4;1-9-6-5-7-10(12(9)14)8-11(15)16-13(2,3)4;1-5-2-3-7-6(9(5)11)4-8(13)10(14)12-7;1-4-2-3-5-7(6(4)12)14-9(11)8(10)13-5;1-4-2-3-5(8)7(10)6(4)9;1-4-2-3-5(9)7(10)6(4)8;1-5-3-2-4-6(9)7(5)8;1-4-8-7(9-5-2)10-6-3;1-7-4-2-6-3-5-7;1-5(2,3)4;1-2;;/h8-10H,1-7H3;3-4,9H,5-8H2,1-2H3;3-4H,5-9,17H2,1-2H3;3-4H,5-8H2,1-2H3;5-6H,7H2,1-4H3;5-7H,8H2,1-4H3;2-3H,4H2,1H3,(H,12,14);2-3H,1H3;2-3H,10H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;7H,4-6H2,1-3H3;6H,2-5H2,1H3;;1-2H;1H2;1H/b;;;;;;;;;;;;;;2-1+;;.
What are the key properties of CID 158879000?
CID 158879000 has a molecular weight of 2944.44 g/mol, XLogP of 26.72, 15 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158879000 is sourced from PubChem (CID 158879000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).