CID 160591862

C104H127BCl5N18O7 — CID 160591862

About CID 160591862

CID 160591862 (PubChem CID 160591862) has the molecular formula C104H127BCl5N18O7 and a molecular weight of 1929.36 g/mol.

Molecular Properties

• Compound Name: CID 160591862
• PubChem CID: 160591862
• Molecular Formula: C104H127BCl5N18O7
• Molecular Weight: 1929.36 g/mol
• Exact Mass: 1925.87
• IUPAC Name: —
• SMILES: C.C.C.C#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)C1.C#CC[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)CCN1C(=O)C=C.C=CC(=O)Cl.CC(=O)O.Cc1ccccn1.Clc1nc(Cl)c2c(n1)CN(C1CCc3ccccc31)C2.Clc1nc(Cl)c2c(n1)CNC2.O=C1CCc2ccccc21.[B]
• InChI: InChI=1S/C31H38N6O2.C29H37N5O.C15H13Cl2N3.C9H8O.C6H5Cl2N3.C6H7N.C3H3ClO.C2H4O2.3CH4.B/c1-4-9-23-18-35(16-17-37(23)29(38)5-2)30-26-19-36(28-14-13-22-10-6-7-12-25(22)28)20-27(26)32-31(33-30)39-21-24-11-8-15-34(24)3;1-3-8-21-9-6-16-33(17-21)28-25-18-34(27-14-13-22-10-4-5-12-24(22)27)19-26(25)30-29(31-28)35-20-23-11-7-15-32(23)2;16-14-11-7-20(8-12(11)18-15(17)19-14)13-6-5-9-3-1-2-4-10(9)13;10-9-6-5-7-3-1-2-4-8(7)9;7-5-3-1-9-2-4(3)10-6(8)11-5;1-6-4-2-3-5-7-6;1-2-3(4)5;1-2(3)4;;;;/h1,5-7,10,12,23-24,28H,2,8-9,11,13-21H2,3H3;1,4-5,10,12,21,23,27H,6-9,11,13-20H2,2H3;1-4,13H,5-8H2;1-4H,5-6H2;9H,1-2H2;2-5H,1H3;2H,1H2;1H3,(H,3,4);3*1H4;/t23-,24-,28?;21-,23+,27?;;;;;;;;;;/m01........../s1
• InChIKey: UNFZRVVBXHTJND-ZOCVCJPISA-N
• XLogP: 18.31
• TPSA: 260.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1929.36
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160591862?

The IUPAC name of CID 160591862 (CID 160591862) is not available.

What is the SMILES notation for CID 160591862?

The canonical SMILES for CID 160591862 is C.C.C.C#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)C1.C#CC[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)CCN1C(=O)C=C.C=CC(=O)Cl.CC(=O)O.Cc1ccccn1.Clc1nc(Cl)c2c(n1)CN(C1CCc3ccccc31)C2.Clc1nc(Cl)c2c(n1)CNC2.O=C1CCc2ccccc21.[B].

What is the InChIKey of CID 160591862?

The InChIKey is UNFZRVVBXHTJND-ZOCVCJPISA-N. The full InChI is InChI=1S/C31H38N6O2.C29H37N5O.C15H13Cl2N3.C9H8O.C6H5Cl2N3.C6H7N.C3H3ClO.C2H4O2.3CH4.B/c1-4-9-23-18-35(16-17-37(23)29(38)5-2)30-26-19-36(28-14-13-22-10-6-7-12-25(22)28)20-27(26)32-31(33-30)39-21-24-11-8-15-34(24)3;1-3-8-21-9-6-16-33(17-21)28-25-18-34(27-14-13-22-10-4-5-12-24(22)27)19-26(25)30-29(31-28)35-20-23-11-7-15-32(23)2;16-14-11-7-20(8-12(11)18-15(17)19-14)13-6-5-9-3-1-2-4-10(9)13;10-9-6-5-7-3-1-2-4-8(7)9;7-5-3-1-9-2-4(3)10-6(8)11-5;1-6-4-2-3-5-7-6;1-2-3(4)5;1-2(3)4;;;;/h1,5-7,10,12,23-24,28H,2,8-9,11,13-21H2,3H3;1,4-5,10,12,21,23,27H,6-9,11,13-20H2,2H3;1-4,13H,5-8H2;1-4H,5-6H2;9H,1-2H2;2-5H,1H3;2H,1H2;1H3,(H,3,4);3*1H4;/t23-,24-,28?;21-,23+,27?;;;;;;;;;;/m01........../s1.

What are the key properties of CID 160591862?

CID 160591862 has a molecular weight of 1929.36 g/mol, XLogP of 18.31, 15 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160591862 is sourced from PubChem (CID 160591862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).