CID 167652450

C181H180AlBBr2F18LiN22O27 — CID 167652450

About CID 167652450

CID 167652450 (PubChem CID 167652450) has the molecular formula C181H180AlBBr2F18LiN22O27 and a molecular weight of 3642.06 g/mol.

Molecular Properties

• Compound Name: CID 167652450
• PubChem CID: 167652450
• Molecular Formula: C181H180AlBBr2F18LiN22O27
• Molecular Weight: 3642.06 g/mol
• Exact Mass: 3638.15
• IUPAC Name: —
• SMILES: COC(=O)C1CC(O)C1.COC(=O)C1CC(Oc2ncc(-c3ccc4c5cnccc5n(C)c4c3)cc2C(F)(F)F)C1.COC(=O)C1CC(Oc2ncc(Br)cc2C(F)(F)F)C1.Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(C=O)C4)c(C(F)(F)F)c3)cc21.Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(CN5CCC(CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)c(C(F)(F)F)c3)cc21.Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(CO)C4)c(C(F)(F)F)c3)cc21.Cn1c2ccncc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.O=C1CCC(N2C(=O)c3ccc(OCCCCCC4CCNCC4)cc3C2=O)C(=O)N1.O=c1[nH]cc(Br)cc1C(F)(F)F.[Al].[H-].[Li+]
• InChI: InChI=1S/C46H47F3N6O6.C24H20F3N3O3.C23H20F3N3O2.C23H18F3N3O2.C23H29N3O5.C18H21BN2O2.C12H11BrF3NO3.C6H3BrF3NO.C6H10O3.Al.Li.H/c1-53-38-12-15-50-25-36(38)33-8-6-29(22-40(33)53)30-21-37(46(47,48)49)43(51-24-30)61-32-19-28(20-32)26-54-16-13-27(14-17-54)5-3-2-4-18-60-31-7-9-34-35(23-31)45(59)55(44(34)58)39-10-11-41(56)52-42(39)57;1-30-20-5-6-28-12-18(20)17-4-3-13(10-21(17)30)15-9-19(24(25,26)27)22(29-11-15)33-16-7-14(8-16)23(31)32-2;2*1-29-20-4-5-27-11-18(20)17-3-2-14(9-21(17)29)15-8-19(23(24,25)26)22(28-10-15)31-16-6-13(7-16)12-30;27-20-8-7-19(21(28)25-20)26-22(29)17-6-5-16(14-18(17)23(26)30)31-13-3-1-2-4-15-9-11-24-12-10-15;1-17(2)18(3,4)23-19(22-17)12-6-7-13-14-11-20-9-8-15(14)21(5)16(13)10-12;1-19-11(18)6-2-8(3-6)20-10-9(12(14,15)16)4-7(13)5-17-10;7-3-1-4(6(8,9)10)5(12)11-2-3;1-9-6(8)4-2-5(7)3-4;;;/h6-9,12,15,21-25,27-28,32,39H,2-5,10-11,13-14,16-20,26H2,1H3,(H,52,56,57);3-6,9-12,14,16H,7-8H2,1-2H3;2-5,8-11,13,16,30H,6-7,12H2,1H3;2-5,8-13,16H,6-7H2,1H3;5-6,14-15,19,24H,1-4,7-13H2,(H,25,27,28);6-11H,1-5H3;4-6,8H,2-3H2,1H3;1-2H,(H,11,12);4-5,7H,2-3H2,1H3;;;/q;;;;;;;;;;+1;-1
• InChIKey: VFBPIXKTOXOOLT-UHFFFAOYSA-N
• XLogP: 30.04
• TPSA: 588.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 38
• Heavy Atoms: 253
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3642.06
LogP ≤ 5	30.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167652450?

The IUPAC name of CID 167652450 (CID 167652450) is not available.

What is the SMILES notation for CID 167652450?

The canonical SMILES for CID 167652450 is COC(=O)C1CC(O)C1.COC(=O)C1CC(Oc2ncc(-c3ccc4c5cnccc5n(C)c4c3)cc2C(F)(F)F)C1.COC(=O)C1CC(Oc2ncc(Br)cc2C(F)(F)F)C1.Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(C=O)C4)c(C(F)(F)F)c3)cc21.Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(CN5CCC(CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)c(C(F)(F)F)c3)cc21.Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(CO)C4)c(C(F)(F)F)c3)cc21.Cn1c2ccncc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.O=C1CCC(N2C(=O)c3ccc(OCCCCCC4CCNCC4)cc3C2=O)C(=O)N1.O=c1[nH]cc(Br)cc1C(F)(F)F.[Al].[H-].[Li+].

What is the InChIKey of CID 167652450?

The InChIKey is VFBPIXKTOXOOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F3N6O6.C24H20F3N3O3.C23H20F3N3O2.C23H18F3N3O2.C23H29N3O5.C18H21BN2O2.C12H11BrF3NO3.C6H3BrF3NO.C6H10O3.Al.Li.H/c1-53-38-12-15-50-25-36(38)33-8-6-29(22-40(33)53)30-21-37(46(47,48)49)43(51-24-30)61-32-19-28(20-32)26-54-16-13-27(14-17-54)5-3-2-4-18-60-31-7-9-34-35(23-31)45(59)55(44(34)58)39-10-11-41(56)52-42(39)57;1-30-20-5-6-28-12-18(20)17-4-3-13(10-21(17)30)15-9-19(24(25,26)27)22(29-11-15)33-16-7-14(8-16)23(31)32-2;2*1-29-20-4-5-27-11-18(20)17-3-2-14(9-21(17)29)15-8-19(23(24,25)26)22(28-10-15)31-16-6-13(7-16)12-30;27-20-8-7-19(21(28)25-20)26-22(29)17-6-5-16(14-18(17)23(26)30)31-13-3-1-2-4-15-9-11-24-12-10-15;1-17(2)18(3,4)23-19(22-17)12-6-7-13-14-11-20-9-8-15(14)21(5)16(13)10-12;1-19-11(18)6-2-8(3-6)20-10-9(12(14,15)16)4-7(13)5-17-10;7-3-1-4(6(8,9)10)5(12)11-2-3;1-9-6(8)4-2-5(7)3-4;;;/h6-9,12,15,21-25,27-28,32,39H,2-5,10-11,13-14,16-20,26H2,1H3,(H,52,56,57);3-6,9-12,14,16H,7-8H2,1-2H3;2-5,8-11,13,16,30H,6-7,12H2,1H3;2-5,8-13,16H,6-7H2,1H3;5-6,14-15,19,24H,1-4,7-13H2,(H,25,27,28);6-11H,1-5H3;4-6,8H,2-3H2,1H3;1-2H,(H,11,12);4-5,7H,2-3H2,1H3;;;/q;;;;;;;;;;+1;-1.

What are the key properties of CID 167652450?

CID 167652450 has a molecular weight of 3642.06 g/mol, XLogP of 30.04, 38 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167652450 is sourced from PubChem (CID 167652450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).