CID 174000080

C43H48BN — CID 174000080

About CID 174000080

CID 174000080 (PubChem CID 174000080) has the molecular formula C43H48BN and a molecular weight of 589.68 g/mol.

Molecular Properties

• Compound Name: CID 174000080
• PubChem CID: 174000080
• Molecular Formula: C43H48BN
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.39
• IUPAC Name: —
• SMILES: CC(C)(C)c1cccc(N2c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5C(C)(C)c5cccc2c53)C2(CC2)CCC42CC2)c1
• InChI: InChI=1S/C43H48BN/c1-39(2,3)27-11-9-12-29(23-27)45-36-14-10-13-31-38(36)44(34-24-28(40(4,5)6)15-16-30(34)41(31,7)8)35-25-32-33(26-37(35)45)43(21-22-43)20-19-42(32)17-18-42/h9-16,23-26H,17-22H2,1-8H3
• InChIKey: RZQHBDZXBWJGGS-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174000080?

The IUPAC name of CID 174000080 (CID 174000080) is not available.

What is the SMILES notation for CID 174000080?

The canonical SMILES for CID 174000080 is CC(C)(C)c1cccc(N2c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5C(C)(C)c5cccc2c53)C2(CC2)CCC42CC2)c1.

What is the InChIKey of CID 174000080?

The InChIKey is RZQHBDZXBWJGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48BN/c1-39(2,3)27-11-9-12-29(23-27)45-36-14-10-13-31-38(36)44(34-24-28(40(4,5)6)15-16-30(34)41(31,7)8)35-25-32-33(26-37(35)45)43(21-22-43)20-19-42(32)17-18-42/h9-16,23-26H,17-22H2,1-8H3.

What are the key properties of CID 174000080?

CID 174000080 has a molecular weight of 589.68 g/mol, XLogP of 9.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174000080 is sourced from PubChem (CID 174000080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).