CID 164782749

C84H80B2N6O — CID 164782749

About CID 164782749

CID 164782749 (PubChem CID 164782749) has the molecular formula C84H80B2N6O and a molecular weight of 1215.25 g/mol.

Molecular Properties

• Compound Name: CID 164782749
• PubChem CID: 164782749
• Molecular Formula: C84H80B2N6O
• Molecular Weight: 1215.25 g/mol
• Exact Mass: 1214.68
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cc(-c4c(C(C)(C)C)cccc4C(C)(C)C)cc(N4CN(c5c(/C6=C/C=C\N/C=C\C=C/[B]6)cc(C(C)(C)C)cc5/C5=C/C=C\N/C=C\C=C/[B]5)c5ccccc54)c3)cc1n2-c1cc(C(C)(c2ccccc2)c2ccccc2)ccn1
• InChI: InChI=1S/C84H80B2N6O/c1-81(2,3)62-52-68(72-35-26-47-87-45-23-21-43-85-72)80(69(53-62)73-36-27-48-88-46-24-22-44-86-73)91-57-90(75-38-19-20-39-76(75)91)63-50-58(79-70(82(4,5)6)33-25-34-71(79)83(7,8)9)51-65(55-63)93-64-40-41-67-66-32-17-18-37-74(66)92(77(67)56-64)78-54-61(42-49-89-78)84(10,59-28-13-11-14-29-59)60-30-15-12-16-31-60/h11-56,87-88H,57H2,1-10H3/b43-21-,44-22-,45-23-,46-24-,47-26-,48-27-,72-35-,73-36-/i17D,18D,32D,37D
• InChIKey: MLVVVGYOGRYWEG-CYSZIEDTSA-N
• XLogP: 20.51
• TPSA: 57.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.25
LogP ≤ 5	20.51
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 164782749?

The IUPAC name of CID 164782749 (CID 164782749) is not available.

What is the SMILES notation for CID 164782749?

The canonical SMILES for CID 164782749 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cc(-c4c(C(C)(C)C)cccc4C(C)(C)C)cc(N4CN(c5c(/C6=C/C=C\N/C=C\C=C/[B]6)cc(C(C)(C)C)cc5/C5=C/C=C\N/C=C\C=C/[B]5)c5ccccc54)c3)cc1n2-c1cc(C(C)(c2ccccc2)c2ccccc2)ccn1.

What is the InChIKey of CID 164782749?

The InChIKey is MLVVVGYOGRYWEG-CYSZIEDTSA-N. The full InChI is InChI=1S/C84H80B2N6O/c1-81(2,3)62-52-68(72-35-26-47-87-45-23-21-43-85-72)80(69(53-62)73-36-27-48-88-46-24-22-44-86-73)91-57-90(75-38-19-20-39-76(75)91)63-50-58(79-70(82(4,5)6)33-25-34-71(79)83(7,8)9)51-65(55-63)93-64-40-41-67-66-32-17-18-37-74(66)92(77(67)56-64)78-54-61(42-49-89-78)84(10,59-28-13-11-14-29-59)60-30-15-12-16-31-60/h11-56,87-88H,57H2,1-10H3/b43-21-,44-22-,45-23-,46-24-,47-26-,48-27-,72-35-,73-36-/i17D,18D,32D,37D.

What are the key properties of CID 164782749?

CID 164782749 has a molecular weight of 1215.25 g/mol, XLogP of 20.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164782749 is sourced from PubChem (CID 164782749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).