CID 162187665

C189H250BClF12N35Na2O21 — CID 162187665

IUPAC—
SMILESC1CCNCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn12)N1CCCCC1.CC(=O)O.CCC(F)(F)F.CCOC(=O)c1cc2cc(-c3cncn3C)cn2c(C(C)=O)c1C.CCOC(C)=O.Cc1c(C(=O)O)cc2cc(-c3cncn3C)cn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCCCC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCCCC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncn4C)cn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]1.Cl.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C30H36F3N7O2.C25H32F3N5O2.2C24H32N4O2.C24H30N4O2.C22H26F3N5O2.C18H19N3O3.C8H12N2O.C5H11N.C4H8O2.C3H5F3.C2H4O2.B.ClH.2Na.H2O.H/c1-18-10-19(2)36-29(42)25(18)13-35-28(41)24-12-23-11-22(26-14-34-17-37(26)5)15-40(23)27(20(24)3)21(4)39-8-6-38(7-9-39)16-30(31,32)33;1-16(2)35-24(34)21-11-20-10-19(22-12-29-15-30(22)5)13-33(20)23(17(21)3)18(4)32-8-6-31(7-9-32)14-25(26,27)28;3*1-16(2)30-24(29)21-12-20-11-19(22-13-25-15-26(22)5)14-28(20)23(17(21)3)18(4)27-9-7-6-8-10-27;1-14-18(21(31)32)9-17-8-16(19-10-26-13-27(19)3)11-30(17)20(14)15(2)29-6-4-28(5-7-29)12-22(23,24)25;1-5-24-18(23)15-7-14-6-13(16-8-19-10-20(16)4)9-21(14)17(11(15)2)12(3)22;1-5-3-6(2)10-8(11)7(5)4-9;1-2-4-6-5-3-1;1-3-6-4(2)5;1-2-3(4,5)6;1-2(3)4;;;;;;/h10-12,14-15,17,21H,6-9,13,16H2,1-5H3,(H,35,41)(H,36,42);10-13,15-16,18H,6-9,14H2,1-5H3;2*11-16,18H,6-10H2,1-5H3;11-16H,4,6-10H2,1-3,5H3;8-11,13,15H,4-7,12H2,1-3H3,(H,31,32);6-10H,5H2,1-4H3;3H,4,9H2,1-2H3,(H,10,11);6H,1-5H2;3H2,1-2H3;2H2,1H3;1H3,(H,3,4);;1H;;;1H2;/q;;;;;;;;;;;;;;2*+1;;-1/p-1
InChIKeyQCXQUNKSTRJXHP-UHFFFAOYSA-M
MW3668.52 g/mol
LogP27.20
Rot. Bonds39

About CID 162187665

CID 162187665 (PubChem CID 162187665) has the molecular formula C189H250BClF12N35Na2O21 and a molecular weight of 3668.52 g/mol.

Molecular Properties

Compound NameCID 162187665
PubChem CID162187665
Molecular FormulaC189H250BClF12N35Na2O21
Molecular Weight3668.52 g/mol
Exact Mass3665.90
IUPAC Name—
SMILESC1CCNCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn12)N1CCCCC1.CC(=O)O.CCC(F)(F)F.CCOC(=O)c1cc2cc(-c3cncn3C)cn2c(C(C)=O)c1C.CCOC(C)=O.Cc1c(C(=O)O)cc2cc(-c3cncn3C)cn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCCCC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCCCC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncn4C)cn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]1.Cl.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C30H36F3N7O2.C25H32F3N5O2.2C24H32N4O2.C24H30N4O2.C22H26F3N5O2.C18H19N3O3.C8H12N2O.C5H11N.C4H8O2.C3H5F3.C2H4O2.B.ClH.2Na.H2O.H/c1-18-10-19(2)36-29(42)25(18)13-35-28(41)24-12-23-11-22(26-14-34-17-37(26)5)15-40(23)27(20(24)3)21(4)39-8-6-38(7-9-39)16-30(31,32)33;1-16(2)35-24(34)21-11-20-10-19(22-12-29-15-30(22)5)13-33(20)23(17(21)3)18(4)32-8-6-31(7-9-32)14-25(26,27)28;3*1-16(2)30-24(29)21-12-20-11-19(22-13-25-15-26(22)5)14-28(20)23(17(21)3)18(4)27-9-7-6-8-10-27;1-14-18(21(31)32)9-17-8-16(19-10-26-13-27(19)3)11-30(17)20(14)15(2)29-6-4-28(5-7-29)12-22(23,24)25;1-5-24-18(23)15-7-14-6-13(16-8-19-10-20(16)4)9-21(14)17(11(15)2)12(3)22;1-5-3-6(2)10-8(11)7(5)4-9;1-2-4-6-5-3-1;1-3-6-4(2)5;1-2-3(4,5)6;1-2(3)4;;;;;;/h10-12,14-15,17,21H,6-9,13,16H2,1-5H3,(H,35,41)(H,36,42);10-13,15-16,18H,6-9,14H2,1-5H3;2*11-16,18H,6-10H2,1-5H3;11-16H,4,6-10H2,1-3,5H3;8-11,13,15H,4-7,12H2,1-3H3,(H,31,32);6-10H,5H2,1-4H3;3H,4,9H2,1-2H3,(H,10,11);6H,1-5H2;3H2,1-2H3;2H2,1H3;1H3,(H,3,4);;1H;;;1H2;/q;;;;;;;;;;;;;;2*+1;;-1/p-1
InChIKeyQCXQUNKSTRJXHP-UHFFFAOYSA-M
XLogP27.20
TPSA597.11 Ų
H-Bond Donors7
H-Bond Acceptors51
Rotatable Bonds39
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003668.52
LogP ≤ 527.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze CID 162187665 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 162187665?
The IUPAC name of CID 162187665 (CID 162187665) is not available.
What is the SMILES notation for CID 162187665?
The canonical SMILES for CID 162187665 is C1CCNCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn12)N1CCCCC1.CC(=O)O.CCC(F)(F)F.CCOC(=O)c1cc2cc(-c3cncn3C)cn2c(C(C)=O)c1C.CCOC(C)=O.Cc1c(C(=O)O)cc2cc(-c3cncn3C)cn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCCCC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCCCC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncn4C)cn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]1.Cl.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 162187665?
The InChIKey is QCXQUNKSTRJXHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36F3N7O2.C25H32F3N5O2.2C24H32N4O2.C24H30N4O2.C22H26F3N5O2.C18H19N3O3.C8H12N2O.C5H11N.C4H8O2.C3H5F3.C2H4O2.B.ClH.2Na.H2O.H/c1-18-10-19(2)36-29(42)25(18)13-35-28(41)24-12-23-11-22(26-14-34-17-37(26)5)15-40(23)27(20(24)3)21(4)39-8-6-38(7-9-39)16-30(31,32)33;1-16(2)35-24(34)21-11-20-10-19(22-12-29-15-30(22)5)13-33(20)23(17(21)3)18(4)32-8-6-31(7-9-32)14-25(26,27)28;3*1-16(2)30-24(29)21-12-20-11-19(22-13-25-15-26(22)5)14-28(20)23(17(21)3)18(4)27-9-7-6-8-10-27;1-14-18(21(31)32)9-17-8-16(19-10-26-13-27(19)3)11-30(17)20(14)15(2)29-6-4-28(5-7-29)12-22(23,24)25;1-5-24-18(23)15-7-14-6-13(16-8-19-10-20(16)4)9-21(14)17(11(15)2)12(3)22;1-5-3-6(2)10-8(11)7(5)4-9;1-2-4-6-5-3-1;1-3-6-4(2)5;1-2-3(4,5)6;1-2(3)4;;;;;;/h10-12,14-15,17,21H,6-9,13,16H2,1-5H3,(H,35,41)(H,36,42);10-13,15-16,18H,6-9,14H2,1-5H3;2*11-16,18H,6-10H2,1-5H3;11-16H,4,6-10H2,1-3,5H3;8-11,13,15H,4-7,12H2,1-3H3,(H,31,32);6-10H,5H2,1-4H3;3H,4,9H2,1-2H3,(H,10,11);6H,1-5H2;3H2,1-2H3;2H2,1H3;1H3,(H,3,4);;1H;;;1H2;/q;;;;;;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 162187665?
CID 162187665 has a molecular weight of 3668.52 g/mol, XLogP of 27.20, 39 rotatable bonds, 7 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162187665 is sourced from PubChem (CID 162187665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).