CID 171418616

C54H40BN3 — CID 171418616

About CID 171418616

CID 171418616 (PubChem CID 171418616) has the molecular formula C54H40BN3 and a molecular weight of 741.75 g/mol.

Molecular Properties

• Compound Name: CID 171418616
• PubChem CID: 171418616
• Molecular Formula: C54H40BN3
• Molecular Weight: 741.75 g/mol
• Exact Mass: 741.33
• IUPAC Name: —
• SMILES: c1ccc(-c2ccc3c(c2)B2c4cccc5c4N(c4cccc(c42)N3c2ccccc2)C2(CCC3(CC2)c2ccccc2-c2ccccc23)N5c2ccccc2)cc1
• InChI: InChI=1S/C54H40BN3/c1-4-16-37(17-5-1)38-30-31-47-46(36-38)55-45-26-14-29-50-52(45)58(49-28-15-27-48(51(49)55)56(47)39-18-6-2-7-19-39)54(57(50)40-20-8-3-9-21-40)34-32-53(33-35-54)43-24-12-10-22-41(43)42-23-11-13-25-44(42)53/h1-31,36H,32-35H2
• InChIKey: BUWYYNLZEAKLCX-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.75
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 171418616?

The IUPAC name of CID 171418616 (CID 171418616) is not available.

What is the SMILES notation for CID 171418616?

The canonical SMILES for CID 171418616 is c1ccc(-c2ccc3c(c2)B2c4cccc5c4N(c4cccc(c42)N3c2ccccc2)C2(CCC3(CC2)c2ccccc2-c2ccccc23)N5c2ccccc2)cc1.

What is the InChIKey of CID 171418616?

The InChIKey is BUWYYNLZEAKLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40BN3/c1-4-16-37(17-5-1)38-30-31-47-46(36-38)55-45-26-14-29-50-52(45)58(49-28-15-27-48(51(49)55)56(47)39-18-6-2-7-19-39)54(57(50)40-20-8-3-9-21-40)34-32-53(33-35-54)43-24-12-10-22-41(43)42-23-11-13-25-44(42)53/h1-31,36H,32-35H2.

What are the key properties of CID 171418616?

CID 171418616 has a molecular weight of 741.75 g/mol, XLogP of 11.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171418616 is sourced from PubChem (CID 171418616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).