CID 164782669

C76H64B2N6O — CID 164782669

About CID 164782669

CID 164782669 (PubChem CID 164782669) has the molecular formula C76H64B2N6O and a molecular weight of 1108.07 g/mol.

Molecular Properties

• Compound Name: CID 164782669
• PubChem CID: 164782669
• Molecular Formula: C76H64B2N6O
• Molecular Weight: 1108.07 g/mol
• Exact Mass: 1107.59
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(Oc3ccc4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5cc(C(C)(c6ccccc6)c6ccccc6)ccn5)c4c3)cc(N3CN(c4c(/C5=C/C=C\N/C=C\C=C/[B]5)cc(C(C)(C)C)cc4/C4=C/C=C\N/C=C\C=C/[B]4)c4ccccc43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C76H64B2N6O/c1-75(2,3)59-48-65(67-31-22-43-79-41-20-18-39-77-67)74(66(49-59)68-32-23-44-80-42-21-19-40-78-68)83-53-82(70-34-16-17-35-71(70)83)60-46-55(54-24-8-5-9-25-54)47-62(51-60)85-61-36-37-64-63-30-14-15-33-69(63)84(72(64)52-61)73-50-58(38-45-81-73)76(4,56-26-10-6-11-27-56)57-28-12-7-13-29-57/h5-52,79-80H,53H2,1-4H3/b39-18-,40-19-,41-20-,42-21-,43-22-,44-23-,67-31-,68-32-/i5D,8D,9D,14D,15D,24D,25D,30D,33D
• InChIKey: IGDMDFRQWGGVHP-QNFOTHIESA-N
• XLogP: 17.92
• TPSA: 57.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.07
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 164782669?

The IUPAC name of CID 164782669 (CID 164782669) is not available.

What is the SMILES notation for CID 164782669?

The canonical SMILES for CID 164782669 is [2H]c1c([2H])c([2H])c(-c2cc(Oc3ccc4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5cc(C(C)(c6ccccc6)c6ccccc6)ccn5)c4c3)cc(N3CN(c4c(/C5=C/C=C\N/C=C\C=C/[B]5)cc(C(C)(C)C)cc4/C4=C/C=C\N/C=C\C=C/[B]4)c4ccccc43)c2)c([2H])c1[2H].

What is the InChIKey of CID 164782669?

The InChIKey is IGDMDFRQWGGVHP-QNFOTHIESA-N. The full InChI is InChI=1S/C76H64B2N6O/c1-75(2,3)59-48-65(67-31-22-43-79-41-20-18-39-77-67)74(66(49-59)68-32-23-44-80-42-21-19-40-78-68)83-53-82(70-34-16-17-35-71(70)83)60-46-55(54-24-8-5-9-25-54)47-62(51-60)85-61-36-37-64-63-30-14-15-33-69(63)84(72(64)52-61)73-50-58(38-45-81-73)76(4,56-26-10-6-11-27-56)57-28-12-7-13-29-57/h5-52,79-80H,53H2,1-4H3/b39-18-,40-19-,41-20-,42-21-,43-22-,44-23-,67-31-,68-32-/i5D,8D,9D,14D,15D,24D,25D,30D,33D.

What are the key properties of CID 164782669?

CID 164782669 has a molecular weight of 1108.07 g/mol, XLogP of 17.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164782669 is sourced from PubChem (CID 164782669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).