CID 88957639

C47H31BN4 — CID 88957639

About CID 88957639

CID 88957639 (PubChem CID 88957639) has the molecular formula C47H31BN4 and a molecular weight of 662.61 g/mol.

Molecular Properties

• Compound Name: CID 88957639
• PubChem CID: 88957639
• Molecular Formula: C47H31BN4
• Molecular Weight: 662.61 g/mol
• Exact Mass: 662.26
• IUPAC Name: —
• SMILES: [B]c1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1C3(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C47H31BN4/c1-30-26-38-37-29-36(48)23-25-41(37)52-42-24-22-33(46-50-44(31-14-6-2-7-15-31)49-45(51-46)32-16-8-3-9-17-32)28-39(42)47(40(27-30)43(38)52,34-18-10-4-11-19-34)35-20-12-5-13-21-35/h2-29H,1H3
• InChIKey: HCKWDNMINQQAIX-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.61
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 88957639?

The IUPAC name of CID 88957639 (CID 88957639) is not available.

What is the SMILES notation for CID 88957639?

The canonical SMILES for CID 88957639 is [B]c1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1C3(c1ccccc1)c1ccccc1.

What is the InChIKey of CID 88957639?

The InChIKey is HCKWDNMINQQAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31BN4/c1-30-26-38-37-29-36(48)23-25-41(37)52-42-24-22-33(46-50-44(31-14-6-2-7-15-31)49-45(51-46)32-16-8-3-9-17-32)28-39(42)47(40(27-30)43(38)52,34-18-10-4-11-19-34)35-20-12-5-13-21-35/h2-29H,1H3.

What are the key properties of CID 88957639?

CID 88957639 has a molecular weight of 662.61 g/mol, XLogP of 9.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 88957639 is sourced from PubChem (CID 88957639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).