CID 88926785

C32H34BNO4 — CID 88926785

About CID 88926785

CID 88926785 (PubChem CID 88926785) has the molecular formula C32H34BNO4 and a molecular weight of 507.44 g/mol.

Molecular Properties

• Compound Name: CID 88926785
• PubChem CID: 88926785
• Molecular Formula: C32H34BNO4
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.26
• IUPAC Name: —
• SMILES: [B]c1cc(OCc2ccccc2)c2c3c1CC1N(CC4CC4)CC[C@]34[C@H](O2)[C@]2(OC)C=C[C@]14C[C@H]2C(C)=O
• InChI: InChI=1S/C32H34BNO4/c1-19(35)23-16-30-10-11-32(23,36-2)29-31(30)12-13-34(17-20-8-9-20)26(30)14-22-24(33)15-25(28(38-29)27(22)31)37-18-21-6-4-3-5-7-21/h3-7,10-11,15,20,23,26,29H,8-9,12-14,16-18H2,1-2H3/t23-,26?,29-,30-,31+,32-/m0/s1
• InChIKey: HXECQQIXBWVFJZ-LJZDAZSJSA-N
• XLogP: 3.65
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 88926785?

The IUPAC name of CID 88926785 (CID 88926785) is not available.

What is the SMILES notation for CID 88926785?

The canonical SMILES for CID 88926785 is [B]c1cc(OCc2ccccc2)c2c3c1CC1N(CC4CC4)CC[C@]34[C@H](O2)[C@]2(OC)C=C[C@]14C[C@H]2C(C)=O.

What is the InChIKey of CID 88926785?

The InChIKey is HXECQQIXBWVFJZ-LJZDAZSJSA-N. The full InChI is InChI=1S/C32H34BNO4/c1-19(35)23-16-30-10-11-32(23,36-2)29-31(30)12-13-34(17-20-8-9-20)26(30)14-22-24(33)15-25(28(38-29)27(22)31)37-18-21-6-4-3-5-7-21/h3-7,10-11,15,20,23,26,29H,8-9,12-14,16-18H2,1-2H3/t23-,26?,29-,30-,31+,32-/m0/s1.

What are the key properties of CID 88926785?

CID 88926785 has a molecular weight of 507.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 88926785 is sourced from PubChem (CID 88926785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).