CID 168831476

C78H52BN2Y3- — CID 168831476

About CID 168831476

CID 168831476 (PubChem CID 168831476) has the molecular formula C78H52BN2Y3- and a molecular weight of 1294.82 g/mol.

Molecular Properties

• Compound Name: CID 168831476
• PubChem CID: 168831476
• Molecular Formula: C78H52BN2Y3-
• Molecular Weight: 1294.82 g/mol
• Exact Mass: 1294.14
• IUPAC Name: —
• SMILES: [Y].[Y].[Y].[c-]1cc2c3c(c1)N(c1c(-c4cccc(-c5ccccc5)c4)cccc1-c1cccc(-c4ccccc4)c1)c1ccccc1B3c1ccccc1N2c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C78H52BN2.3Y/c1-5-24-54(25-6-1)58-32-17-36-62(50-58)66-40-21-41-67(63-37-18-33-59(51-63)55-26-7-2-8-27-55)77(66)80-72-46-15-13-44-70(72)79-71-45-14-16-47-73(71)81(75-49-23-48-74(80)76(75)79)78-68(64-38-19-34-60(52-64)56-28-9-3-10-29-56)42-22-43-69(78)65-39-20-35-61(53-65)57-30-11-4-12-31-57;;;/h1-22,24-53H;;;/q-1
• InChIKey: UMPWNFUWGPCEDT-UHFFFAOYSA-N
• XLogP: 18.90
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1294.82
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 168831476?

The IUPAC name of CID 168831476 (CID 168831476) is not available.

What is the SMILES notation for CID 168831476?

The canonical SMILES for CID 168831476 is [Y].[Y].[Y].[c-]1cc2c3c(c1)N(c1c(-c4cccc(-c5ccccc5)c4)cccc1-c1cccc(-c4ccccc4)c1)c1ccccc1B3c1ccccc1N2c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cccc(-c2ccccc2)c1.

What is the InChIKey of CID 168831476?

The InChIKey is UMPWNFUWGPCEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52BN2.3Y/c1-5-24-54(25-6-1)58-32-17-36-62(50-58)66-40-21-41-67(63-37-18-33-59(51-63)55-26-7-2-8-27-55)77(66)80-72-46-15-13-44-70(72)79-71-45-14-16-47-73(71)81(75-49-23-48-74(80)76(75)79)78-68(64-38-19-34-60(52-64)56-28-9-3-10-29-56)42-22-43-69(78)65-39-20-35-61(53-65)57-30-11-4-12-31-57;;;/h1-22,24-53H;;;/q-1;;;.

What are the key properties of CID 168831476?

CID 168831476 has a molecular weight of 1294.82 g/mol, XLogP of 18.90, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 168831476 is sourced from PubChem (CID 168831476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).