CID 174006889

C49H35BN3OS2 — CID 174006889

About CID 174006889

CID 174006889 (PubChem CID 174006889) has the molecular formula C49H35BN3OS2 and a molecular weight of 756.79 g/mol.

Molecular Properties

• Compound Name: CID 174006889
• PubChem CID: 174006889
• Molecular Formula: C49H35BN3OS2
• Molecular Weight: 756.79 g/mol
• Exact Mass: 756.23
• IUPAC Name: —
• SMILES: Cc1cccc2c1N(c1cc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)cc3c1[B]C1=CC=CC4Sc5ccccc5N3C14)C1=C(CCC=C1)S2
• InChI: InChI=1S/C49H35BN3OS2/c1-30-12-10-22-45-48(30)52(37-16-4-8-20-43(37)55-45)39-28-32(29-40-47(39)50-34-13-11-23-46-49(34)53(40)38-17-5-9-21-44(38)56-46)31-24-26-33(27-25-31)51-35-14-2-6-18-41(35)54-42-19-7-3-15-36(42)51/h2-7,9-19,21-29,46,49H,8,20H2,1H3
• InChIKey: XBKZPBVOHJQCEJ-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 18.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.79
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174006889?

The IUPAC name of CID 174006889 (CID 174006889) is not available.

What is the SMILES notation for CID 174006889?

The canonical SMILES for CID 174006889 is Cc1cccc2c1N(c1cc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)cc3c1[B]C1=CC=CC4Sc5ccccc5N3C14)C1=C(CCC=C1)S2.

What is the InChIKey of CID 174006889?

The InChIKey is XBKZPBVOHJQCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35BN3OS2/c1-30-12-10-22-45-48(30)52(37-16-4-8-20-43(37)55-45)39-28-32(29-40-47(39)50-34-13-11-23-46-49(34)53(40)38-17-5-9-21-44(38)56-46)31-24-26-33(27-25-31)51-35-14-2-6-18-41(35)54-42-19-7-3-15-36(42)51/h2-7,9-19,21-29,46,49H,8,20H2,1H3.

What are the key properties of CID 174006889?

CID 174006889 has a molecular weight of 756.79 g/mol, XLogP of 12.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174006889 is sourced from PubChem (CID 174006889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).