CID 167672642

C140H184BBr6ClFLiN11O16 — CID 167672642

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.CCn1c(-c2cccnc2C(C)C)c(CC(C)(C)CO)c2cc(Br)ccc21.ClNCc1ccc(Br)cc1.[2H]CF.[B].[H-].[Li+]
InChIInChI=1S/C25H31BrN2O2.C23H27BrN2O2.C23H29BrN2O.C21H23BrN2O2.C15H21NO3.C8H10BrN.C7H7BrClN.C7H10O3.2C4H8O.C2H6O.CH3F.B.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;1-6-26-20-10-9-16(24)12-18(20)19(13-23(4,5)14-27)22(26)17-8-7-11-25-21(17)15(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(2-4-7)5-10-9;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;7-12,15,27H,6,13-14H2,1-5H3;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;1-4,10H,5H2;3-4H2,1-2H3;2*1-4H2;3H,2H2,1H3;1H3;;;/q;;;;;;;;;;;;;+1;-1/i;;;;;;;;;;;1D;;;
InChIKeyCKCWDLKIYKXQNA-FAHBZGCNSA-N
MW2829.71 g/mol
LogP33.66
Rot. Bonds33

About CID 167672642

CID 167672642 (PubChem CID 167672642) has the molecular formula C140H184BBr6ClFLiN11O16 and a molecular weight of 2829.71 g/mol.

Molecular Properties

Compound NameCID 167672642
PubChem CID167672642
Molecular FormulaC140H184BBr6ClFLiN11O16
Molecular Weight2829.71 g/mol
Exact Mass2821.90
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.CCn1c(-c2cccnc2C(C)C)c(CC(C)(C)CO)c2cc(Br)ccc21.ClNCc1ccc(Br)cc1.[2H]CF.[B].[H-].[Li+]
InChIInChI=1S/C25H31BrN2O2.C23H27BrN2O2.C23H29BrN2O.C21H23BrN2O2.C15H21NO3.C8H10BrN.C7H7BrClN.C7H10O3.2C4H8O.C2H6O.CH3F.B.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;1-6-26-20-10-9-16(24)12-18(20)19(13-23(4,5)14-27)22(26)17-8-7-11-25-21(17)15(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(2-4-7)5-10-9;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;7-12,15,27H,6,13-14H2,1-5H3;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;1-4,10H,5H2;3-4H2,1-2H3;2*1-4H2;3H,2H2,1H3;1H3;;;/q;;;;;;;;;;;;;+1;-1/i;;;;;;;;;;;1D;;;
InChIKeyCKCWDLKIYKXQNA-FAHBZGCNSA-N
XLogP33.66
TPSA377.37 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002829.71
LogP ≤ 533.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167672642?
The IUPAC name of CID 167672642 (CID 167672642) is not available.
What is the SMILES notation for CID 167672642?
The canonical SMILES for CID 167672642 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.CCn1c(-c2cccnc2C(C)C)c(CC(C)(C)CO)c2cc(Br)ccc21.ClNCc1ccc(Br)cc1.[2H]CF.[B].[H-].[Li+].
What is the InChIKey of CID 167672642?
The InChIKey is CKCWDLKIYKXQNA-FAHBZGCNSA-N. The full InChI is InChI=1S/C25H31BrN2O2.C23H27BrN2O2.C23H29BrN2O.C21H23BrN2O2.C15H21NO3.C8H10BrN.C7H7BrClN.C7H10O3.2C4H8O.C2H6O.CH3F.B.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;1-6-26-20-10-9-16(24)12-18(20)19(13-23(4,5)14-27)22(26)17-8-7-11-25-21(17)15(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(2-4-7)5-10-9;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;7-12,15,27H,6,13-14H2,1-5H3;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;1-4,10H,5H2;3-4H2,1-2H3;2*1-4H2;3H,2H2,1H3;1H3;;;/q;;;;;;;;;;;;;+1;-1/i;;;;;;;;;;;1D;;;.
What are the key properties of CID 167672642?
CID 167672642 has a molecular weight of 2829.71 g/mol, XLogP of 33.66, 33 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167672642 is sourced from PubChem (CID 167672642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).