CID 161459627

C127H171BBrF10N17NaO14 — CID 161459627

IUPAC—
SMILESC.CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(C(F)F)cc2)CC1.CCOCC.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(C(F)F)cc6)CC5)cccn4n3)cc2)CC1.CO.COC1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.OCC1(c2ccc(C(F)F)cc2)CCCCC1.[B].[C-]#[N+]C1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.[H-].[Na+]
InChIInChI=1S/C33H39F2N7O2.C20H23BrN6O.C18H22F2N2O2.2C18H25F2NO3.C14H18F2O.C4H10O.CH4O.CH4.B.Na.H/c1-39-18-13-27(14-19-39)40(2)31(44)24-7-11-26(12-8-24)36-32-37-30-28(4-3-17-42(30)38-32)41-20-15-33(22-43,16-21-41)25-9-5-23(6-10-25)29(34)35;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-17(2,3)24-16(23)22-11-9-18(21-4,10-12-22)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(22)21-11-9-18(23-4,10-12-21)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(23)21-10-8-18(12-22,9-11-21)14-6-4-13(5-7-14)15(19)20;15-13(16)11-4-6-12(7-5-11)14(10-17)8-2-1-3-9-14;1-3-5-4-2;1-2;;;;/h3-12,17,27,29,43H,13-16,18-22H2,1-2H3,(H,36,38);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-8,15H,9-12H2,1-3H3;5-8,15H,9-12H2,1-4H3;4-7,15,22H,8-12H2,1-3H3;4-7,13,17H,1-3,8-10H2;3-4H2,1-2H3;2H,1H3;1H4;;;/q;;;;;;;;;;+1;-1
InChIKeyLFORYAQLKVSKNG-UHFFFAOYSA-N
MW2463.56 g/mol
LogP23.50
Rot. Bonds25

About CID 161459627

CID 161459627 (PubChem CID 161459627) has the molecular formula C127H171BBrF10N17NaO14 and a molecular weight of 2463.56 g/mol.

Molecular Properties

Compound NameCID 161459627
PubChem CID161459627
Molecular FormulaC127H171BBrF10N17NaO14
Molecular Weight2463.56 g/mol
Exact Mass2461.22
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(C(F)F)cc2)CC1.CCOCC.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(C(F)F)cc6)CC5)cccn4n3)cc2)CC1.CO.COC1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.OCC1(c2ccc(C(F)F)cc2)CCCCC1.[B].[C-]#[N+]C1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.[H-].[Na+]
InChIInChI=1S/C33H39F2N7O2.C20H23BrN6O.C18H22F2N2O2.2C18H25F2NO3.C14H18F2O.C4H10O.CH4O.CH4.B.Na.H/c1-39-18-13-27(14-19-39)40(2)31(44)24-7-11-26(12-8-24)36-32-37-30-28(4-3-17-42(30)38-32)41-20-15-33(22-43,16-21-41)25-9-5-23(6-10-25)29(34)35;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-17(2,3)24-16(23)22-11-9-18(21-4,10-12-22)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(22)21-11-9-18(23-4,10-12-21)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(23)21-10-8-18(12-22,9-11-21)14-6-4-13(5-7-14)15(19)20;15-13(16)11-4-6-12(7-5-11)14(10-17)8-2-1-3-9-14;1-3-5-4-2;1-2;;;;/h3-12,17,27,29,43H,13-16,18-22H2,1-2H3,(H,36,38);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-8,15H,9-12H2,1-3H3;5-8,15H,9-12H2,1-4H3;4-7,15,22H,8-12H2,1-3H3;4-7,13,17H,1-3,8-10H2;3-4H2,1-2H3;2H,1H3;1H4;;;/q;;;;;;;;;;+1;-1
InChIKeyLFORYAQLKVSKNG-UHFFFAOYSA-N
XLogP23.50
TPSA327.14 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002463.56
LogP ≤ 523.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 161459627 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 161459627?
The IUPAC name of CID 161459627 (CID 161459627) is not available.
What is the SMILES notation for CID 161459627?
The canonical SMILES for CID 161459627 is C.CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(C(F)F)cc2)CC1.CCOCC.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(C(F)F)cc6)CC5)cccn4n3)cc2)CC1.CO.COC1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.OCC1(c2ccc(C(F)F)cc2)CCCCC1.[B].[C-]#[N+]C1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.[H-].[Na+].
What is the InChIKey of CID 161459627?
The InChIKey is LFORYAQLKVSKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N7O2.C20H23BrN6O.C18H22F2N2O2.2C18H25F2NO3.C14H18F2O.C4H10O.CH4O.CH4.B.Na.H/c1-39-18-13-27(14-19-39)40(2)31(44)24-7-11-26(12-8-24)36-32-37-30-28(4-3-17-42(30)38-32)41-20-15-33(22-43,16-21-41)25-9-5-23(6-10-25)29(34)35;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-17(2,3)24-16(23)22-11-9-18(21-4,10-12-22)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(22)21-11-9-18(23-4,10-12-21)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(23)21-10-8-18(12-22,9-11-21)14-6-4-13(5-7-14)15(19)20;15-13(16)11-4-6-12(7-5-11)14(10-17)8-2-1-3-9-14;1-3-5-4-2;1-2;;;;/h3-12,17,27,29,43H,13-16,18-22H2,1-2H3,(H,36,38);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-8,15H,9-12H2,1-3H3;5-8,15H,9-12H2,1-4H3;4-7,15,22H,8-12H2,1-3H3;4-7,13,17H,1-3,8-10H2;3-4H2,1-2H3;2H,1H3;1H4;;;/q;;;;;;;;;;+1;-1.
What are the key properties of CID 161459627?
CID 161459627 has a molecular weight of 2463.56 g/mol, XLogP of 23.50, 25 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161459627 is sourced from PubChem (CID 161459627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).