CID 174117575

C35H31B2FN2 — CID 174117575

About CID 174117575

CID 174117575 (PubChem CID 174117575) has the molecular formula C35H31B2FN2 and a molecular weight of 520.27 g/mol.

Molecular Properties

• Compound Name: CID 174117575
• PubChem CID: 174117575
• Molecular Formula: C35H31B2FN2
• Molecular Weight: 520.27 g/mol
• Exact Mass: 520.27
• IUPAC Name: —
• SMILES: [B]c1nc2c3cc4cc(CC(C)(C)C)ccc4c(CC(C)(C)C)c3n3c4ccccc4c4c(F)cc(c1[B])c2c43
• InChI: InChI=1S/C35H31B2FN2/c1-34(2,3)16-18-11-12-20-19(13-18)14-23-30-28-22(29(36)33(37)39-30)15-25(38)27-21-9-7-8-10-26(21)40(32(27)28)31(23)24(20)17-35(4,5)6/h7-15H,16-17H2,1-6H3
• InChIKey: RXLCVWUEOFFQJY-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.27
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 174117575?

The IUPAC name of CID 174117575 (CID 174117575) is not available.

What is the SMILES notation for CID 174117575?

The canonical SMILES for CID 174117575 is [B]c1nc2c3cc4cc(CC(C)(C)C)ccc4c(CC(C)(C)C)c3n3c4ccccc4c4c(F)cc(c1[B])c2c43.

What is the InChIKey of CID 174117575?

The InChIKey is RXLCVWUEOFFQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31B2FN2/c1-34(2,3)16-18-11-12-20-19(13-18)14-23-30-28-22(29(36)33(37)39-30)15-25(38)27-21-9-7-8-10-26(21)40(32(27)28)31(23)24(20)17-35(4,5)6/h7-15H,16-17H2,1-6H3.

What are the key properties of CID 174117575?

CID 174117575 has a molecular weight of 520.27 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174117575 is sourced from PubChem (CID 174117575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).