CID 158143968

C115H102B4BrClN13O10 — CID 158143968

About CID 158143968

CID 158143968 (PubChem CID 158143968) has the molecular formula C115H102B4BrClN13O10 and a molecular weight of 1984.77 g/mol.

Molecular Properties

• Compound Name: CID 158143968
• PubChem CID: 158143968
• Molecular Formula: C115H102B4BrClN13O10
• Molecular Weight: 1984.77 g/mol
• Exact Mass: 1982.71
• IUPAC Name: —
• SMILES: Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)OC1(C)C.O=[N+]([O-])c1cnccc1-c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.O=[N+]([O-])c1cnccc1Cl.[B]
• InChI: InChI=1S/C35H32BN3O2.C34H23N5O2.C29H20BrN3.C12H24B2O4.C5H3ClN2O2.B/c1-33(2)34(3,4)41-36(40-33)31-21-20-28-29-24-37-23-22-30(29)39(32(28)38-31)35(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;40-39(41)32-23-36-20-18-28(32)30-17-16-27-29-22-35-21-19-31(29)38(33(27)37-30)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-4-1-2-7-3-5(4)8(9)10;/h5-24H,1-4H3;1-23H;1-20H;1-8H3;1-3H
• InChIKey: MVAHSQNLHACIPH-UHFFFAOYSA-N
• XLogP: 24.82
• TPSA: 259.57 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1984.77
LogP ≤ 5	24.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158143968?

The IUPAC name of CID 158143968 (CID 158143968) is not available.

What is the SMILES notation for CID 158143968?

The canonical SMILES for CID 158143968 is Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)OC1(C)C.O=[N+]([O-])c1cnccc1-c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.O=[N+]([O-])c1cnccc1Cl.[B].

What is the InChIKey of CID 158143968?

The InChIKey is MVAHSQNLHACIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BN3O2.C34H23N5O2.C29H20BrN3.C12H24B2O4.C5H3ClN2O2.B/c1-33(2)34(3,4)41-36(40-33)31-21-20-28-29-24-37-23-22-30(29)39(32(28)38-31)35(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;40-39(41)32-23-36-20-18-28(32)30-17-16-27-29-22-35-21-19-31(29)38(33(27)37-30)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-4-1-2-7-3-5(4)8(9)10;/h5-24H,1-4H3;1-23H;1-20H;1-8H3;1-3H;.

What are the key properties of CID 158143968?

CID 158143968 has a molecular weight of 1984.77 g/mol, XLogP of 24.82, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158143968 is sourced from PubChem (CID 158143968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).