CID 164782831

C88H88B2N6O — CID 164782831

About CID 164782831

CID 164782831 (PubChem CID 164782831) has the molecular formula C88H88B2N6O and a molecular weight of 1267.34 g/mol.

Molecular Properties

• Compound Name: CID 164782831
• PubChem CID: 164782831
• Molecular Formula: C88H88B2N6O
• Molecular Weight: 1267.34 g/mol
• Exact Mass: 1266.72
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c(-c2cc(Oc3ccc4c5cc(C(C)(C)C)ccc5n(-c5cc(C(C)(c6ccccc6)c6ccccc6)ccn5)c4c3)cc(N3CN(c4c(/C5=C/C=C\N/C=C\C=C/[B]5)cccc4/C4=C/C=C\N/C=C\C=C/[B]4)c4ccccc43)c2)c(C(C)(C)C)c1
• InChI: InChI=1S/C88H88B2N6O/c1-84(2,3)63-39-42-77-72(53-63)69-41-40-67(58-80(69)96(77)81-56-64(43-50-93-81)88(13,61-29-16-14-17-30-61)62-31-18-15-19-32-62)97-68-52-60(82-73(86(7,8)9)54-65(85(4,5)6)55-74(82)87(10,11)12)51-66(57-68)94-59-95(79-38-21-20-37-78(79)94)83-70(75-35-27-48-91-46-24-22-44-89-75)33-26-34-71(83)76-36-28-49-92-47-25-23-45-90-76/h14-58,91-92H,59H2,1-13H3/b44-22-,45-23-,46-24-,47-25-,48-27-,49-28-,75-35-,76-36-
• InChIKey: QJBIOAVXKXOXFC-DDSCXSEJSA-N
• XLogP: 21.81
• TPSA: 57.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.34
LogP ≤ 5	21.81
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 164782831?

The IUPAC name of CID 164782831 (CID 164782831) is not available.

What is the SMILES notation for CID 164782831?

The canonical SMILES for CID 164782831 is CC(C)(C)c1cc(C(C)(C)C)c(-c2cc(Oc3ccc4c5cc(C(C)(C)C)ccc5n(-c5cc(C(C)(c6ccccc6)c6ccccc6)ccn5)c4c3)cc(N3CN(c4c(/C5=C/C=C\N/C=C\C=C/[B]5)cccc4/C4=C/C=C\N/C=C\C=C/[B]4)c4ccccc43)c2)c(C(C)(C)C)c1.

What is the InChIKey of CID 164782831?

The InChIKey is QJBIOAVXKXOXFC-DDSCXSEJSA-N. The full InChI is InChI=1S/C88H88B2N6O/c1-84(2,3)63-39-42-77-72(53-63)69-41-40-67(58-80(69)96(77)81-56-64(43-50-93-81)88(13,61-29-16-14-17-30-61)62-31-18-15-19-32-62)97-68-52-60(82-73(86(7,8)9)54-65(85(4,5)6)55-74(82)87(10,11)12)51-66(57-68)94-59-95(79-38-21-20-37-78(79)94)83-70(75-35-27-48-91-46-24-22-44-89-75)33-26-34-71(83)76-36-28-49-92-47-25-23-45-90-76/h14-58,91-92H,59H2,1-13H3/b44-22-,45-23-,46-24-,47-25-,48-27-,49-28-,75-35-,76-36-.

What are the key properties of CID 164782831?

CID 164782831 has a molecular weight of 1267.34 g/mol, XLogP of 21.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164782831 is sourced from PubChem (CID 164782831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).