CID 158892427

C117H157BBr5ClFLiN9O15 — CID 158892427

IUPAC—
SMILESC1CCOC1.C1CCOC1.CC(C)c1ncccc1-c1[nH]c2ccc(Br)cc2c1CC(C)(C)C(=O)O.CC(C)c1ncccc1Br.CC(C)c1ncccc1C(=O)CCC(C)(C)C(=O)O.CC1(C)CCC(=O)OC1=O.CCO.CCOC(=O)C(C)(C)Cc1c(-c2cccnc2C(C)C)[nH]c2ccc(Br)cc12.CCOC(=O)C(C)(C)Cc1c(-c2cccnc2C(C)C)n(CC)c2ccc(Br)cc12.Cl.NCc1ccc(Br)cc1.[2H]CF.[B].[H-].[Li+]
InChIInChI=1S/C25H31BrN2O2.C23H27BrN2O2.C21H23BrN2O2.C15H21NO3.C8H10BrN.C7H8BrN.C7H10O3.2C4H8O.C2H6O.CH3F.B.ClH.Li.H/c1-7-28-21-12-11-17(26)14-19(21)20(15-25(5,6)24(29)30-8-2)23(28)18-10-9-13-27-22(18)16(3)4;1-6-28-22(27)23(4,5)13-18-17-12-15(24)9-10-19(17)26-21(18)16-8-7-11-25-20(16)14(2)3;1-12(2)18-14(6-5-9-23-18)19-16(11-21(3,4)20(25)26)15-10-13(22)7-8-17(15)24-19;1-10(2)13-11(6-5-9-16-13)12(17)7-8-15(3,4)14(18)19;1-6(2)8-7(9)4-3-5-10-8;8-7-3-1-6(5-9)2-4-7;1-7(2)4-3-5(8)10-6(7)9;2*1-2-4-5-3-1;1-2-3;1-2;;;;/h9-14,16H,7-8,15H2,1-6H3;7-12,14,26H,6,13H2,1-5H3;5-10,12,24H,11H2,1-4H3,(H,25,26);5-6,9-10H,7-8H2,1-4H3,(H,18,19);3-6H,1-2H3;1-4H,5,9H2;3-4H2,1-2H3;2*1-4H2;3H,2H2,1H3;1H3;;1H;;/q;;;;;;;;;;;;;+1;-1/i;;;;;;;;;;1D;;;;
InChIKeyVWYVDVTXKYALQO-VEMOGMQLSA-N
MW2402.32 g/mol
LogP27.12
Rot. Bonds26

About CID 158892427

CID 158892427 (PubChem CID 158892427) has the molecular formula C117H157BBr5ClFLiN9O15 and a molecular weight of 2402.32 g/mol.

Molecular Properties

Compound NameCID 158892427
PubChem CID158892427
Molecular FormulaC117H157BBr5ClFLiN9O15
Molecular Weight2402.32 g/mol
Exact Mass2395.77
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.CC(C)c1ncccc1-c1[nH]c2ccc(Br)cc2c1CC(C)(C)C(=O)O.CC(C)c1ncccc1Br.CC(C)c1ncccc1C(=O)CCC(C)(C)C(=O)O.CC1(C)CCC(=O)OC1=O.CCO.CCOC(=O)C(C)(C)Cc1c(-c2cccnc2C(C)C)[nH]c2ccc(Br)cc12.CCOC(=O)C(C)(C)Cc1c(-c2cccnc2C(C)C)n(CC)c2ccc(Br)cc12.Cl.NCc1ccc(Br)cc1.[2H]CF.[B].[H-].[Li+]
InChIInChI=1S/C25H31BrN2O2.C23H27BrN2O2.C21H23BrN2O2.C15H21NO3.C8H10BrN.C7H8BrN.C7H10O3.2C4H8O.C2H6O.CH3F.B.ClH.Li.H/c1-7-28-21-12-11-17(26)14-19(21)20(15-25(5,6)24(29)30-8-2)23(28)18-10-9-13-27-22(18)16(3)4;1-6-28-22(27)23(4,5)13-18-17-12-15(24)9-10-19(17)26-21(18)16-8-7-11-25-20(16)14(2)3;1-12(2)18-14(6-5-9-23-18)19-16(11-21(3,4)20(25)26)15-10-13(22)7-8-17(15)24-19;1-10(2)13-11(6-5-9-16-13)12(17)7-8-15(3,4)14(18)19;1-6(2)8-7(9)4-3-5-10-8;8-7-3-1-6(5-9)2-4-7;1-7(2)4-3-5(8)10-6(7)9;2*1-2-4-5-3-1;1-2-3;1-2;;;;/h9-14,16H,7-8,15H2,1-6H3;7-12,14,26H,6,13H2,1-5H3;5-10,12,24H,11H2,1-4H3,(H,25,26);5-6,9-10H,7-8H2,1-4H3,(H,18,19);3-6H,1-2H3;1-4H,5,9H2;3-4H2,1-2H3;2*1-4H2;3H,2H2,1H3;1H3;;1H;;/q;;;;;;;;;;;;;+1;-1/i;;;;;;;;;;1D;;;;
InChIKeyVWYVDVTXKYALQO-VEMOGMQLSA-N
XLogP27.12
TPSA353.31 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002402.32
LogP ≤ 527.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158892427?
The IUPAC name of CID 158892427 (CID 158892427) is not available.
What is the SMILES notation for CID 158892427?
The canonical SMILES for CID 158892427 is C1CCOC1.C1CCOC1.CC(C)c1ncccc1-c1[nH]c2ccc(Br)cc2c1CC(C)(C)C(=O)O.CC(C)c1ncccc1Br.CC(C)c1ncccc1C(=O)CCC(C)(C)C(=O)O.CC1(C)CCC(=O)OC1=O.CCO.CCOC(=O)C(C)(C)Cc1c(-c2cccnc2C(C)C)[nH]c2ccc(Br)cc12.CCOC(=O)C(C)(C)Cc1c(-c2cccnc2C(C)C)n(CC)c2ccc(Br)cc12.Cl.NCc1ccc(Br)cc1.[2H]CF.[B].[H-].[Li+].
What is the InChIKey of CID 158892427?
The InChIKey is VWYVDVTXKYALQO-VEMOGMQLSA-N. The full InChI is InChI=1S/C25H31BrN2O2.C23H27BrN2O2.C21H23BrN2O2.C15H21NO3.C8H10BrN.C7H8BrN.C7H10O3.2C4H8O.C2H6O.CH3F.B.ClH.Li.H/c1-7-28-21-12-11-17(26)14-19(21)20(15-25(5,6)24(29)30-8-2)23(28)18-10-9-13-27-22(18)16(3)4;1-6-28-22(27)23(4,5)13-18-17-12-15(24)9-10-19(17)26-21(18)16-8-7-11-25-20(16)14(2)3;1-12(2)18-14(6-5-9-23-18)19-16(11-21(3,4)20(25)26)15-10-13(22)7-8-17(15)24-19;1-10(2)13-11(6-5-9-16-13)12(17)7-8-15(3,4)14(18)19;1-6(2)8-7(9)4-3-5-10-8;8-7-3-1-6(5-9)2-4-7;1-7(2)4-3-5(8)10-6(7)9;2*1-2-4-5-3-1;1-2-3;1-2;;;;/h9-14,16H,7-8,15H2,1-6H3;7-12,14,26H,6,13H2,1-5H3;5-10,12,24H,11H2,1-4H3,(H,25,26);5-6,9-10H,7-8H2,1-4H3,(H,18,19);3-6H,1-2H3;1-4H,5,9H2;3-4H2,1-2H3;2*1-4H2;3H,2H2,1H3;1H3;;1H;;/q;;;;;;;;;;;;;+1;-1/i;;;;;;;;;;1D;;;;.
What are the key properties of CID 158892427?
CID 158892427 has a molecular weight of 2402.32 g/mol, XLogP of 27.12, 26 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158892427 is sourced from PubChem (CID 158892427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).