CID 89092997

C36H50BN3O7 — CID 89092997

About CID 89092997

CID 89092997 (PubChem CID 89092997) has the molecular formula C36H50BN3O7 and a molecular weight of 647.62 g/mol.

Molecular Properties

• Compound Name: CID 89092997
• PubChem CID: 89092997
• Molecular Formula: C36H50BN3O7
• Molecular Weight: 647.62 g/mol
• Exact Mass: 647.37
• IUPAC Name: —
• SMILES: [B]N1C[C@H](N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CC[C@@H]1CCN(C(=O)Cc1cccc(C(=O)OCC)c1)C1CC1
• InChI: InChI=1S/C36H50BN3O7/c1-6-46-36(43)28-10-7-9-26(21-28)22-34(41)38(29-12-13-29)18-17-30-14-15-31(24-39(30)37)40(25(2)3)35(42)27-11-16-32(45-5)33(23-27)47-20-8-19-44-4/h7,9-11,16,21,23,25,29-31H,6,8,12-15,17-20,22,24H2,1-5H3/t30-,31-/m1/s1
• InChIKey: HTJRTGSQHAWGOW-FIRIVFDPSA-N
• XLogP: 4.68
• TPSA: 97.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.62
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 89092997?

The IUPAC name of CID 89092997 (CID 89092997) is not available.

What is the SMILES notation for CID 89092997?

The canonical SMILES for CID 89092997 is [B]N1C[C@H](N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CC[C@@H]1CCN(C(=O)Cc1cccc(C(=O)OCC)c1)C1CC1.

What is the InChIKey of CID 89092997?

The InChIKey is HTJRTGSQHAWGOW-FIRIVFDPSA-N. The full InChI is InChI=1S/C36H50BN3O7/c1-6-46-36(43)28-10-7-9-26(21-28)22-34(41)38(29-12-13-29)18-17-30-14-15-31(24-39(30)37)40(25(2)3)35(42)27-11-16-32(45-5)33(23-27)47-20-8-19-44-4/h7,9-11,16,21,23,25,29-31H,6,8,12-15,17-20,22,24H2,1-5H3/t30-,31-/m1/s1.

What are the key properties of CID 89092997?

CID 89092997 has a molecular weight of 647.62 g/mol, XLogP of 4.68, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 89092997 is sourced from PubChem (CID 89092997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).