CID 177347466

C41H54BN11O5 — CID 177347466

About CID 177347466

CID 177347466 (PubChem CID 177347466) has the molecular formula C41H54BN11O5 and a molecular weight of 791.77 g/mol.

Molecular Properties

• Compound Name: CID 177347466
• PubChem CID: 177347466
• Molecular Formula: C41H54BN11O5
• Molecular Weight: 791.77 g/mol
• Exact Mass: 791.44
• IUPAC Name: —
• SMILES: COC.[B]C(O)(c1cccc(C(=O)N2CCCC2)n1)N1CC(n2ncc3c2[C@@H](CC)N(C)c2c(NC(/C=C(\N)NC(=O)C4CC4)=C(/N)C(=O)NC4CC4)cccc2-3)C1
• InChI: InChI=1S/C39H48BN11O4.C2H6O/c1-3-30-35-26(19-43-51(35)24-20-50(21-24)39(40,55)31-11-7-10-28(46-31)38(54)49-16-4-5-17-49)25-8-6-9-27(34(25)48(30)2)45-29(33(42)37(53)44-23-14-15-23)18-32(41)47-36(52)22-12-13-22;1-3-2/h6-11,18-19,22-24,30,45,55H,3-5,12-17,20-21,41-42H2,1-2H3,(H,44,53)(H,47,52);1-2H3/b32-18+,33-29+;/t30-,39?;/m1./s1
• InChIKey: PRMTZWMEFLHLRG-IXCZBIMGSA-N
• XLogP: 2.36
• TPSA: 209.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.77
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 177347466?

The IUPAC name of CID 177347466 (CID 177347466) is not available.

What is the SMILES notation for CID 177347466?

The canonical SMILES for CID 177347466 is COC.[B]C(O)(c1cccc(C(=O)N2CCCC2)n1)N1CC(n2ncc3c2[C@@H](CC)N(C)c2c(NC(/C=C(\N)NC(=O)C4CC4)=C(/N)C(=O)NC4CC4)cccc2-3)C1.

What is the InChIKey of CID 177347466?

The InChIKey is PRMTZWMEFLHLRG-IXCZBIMGSA-N. The full InChI is InChI=1S/C39H48BN11O4.C2H6O/c1-3-30-35-26(19-43-51(35)24-20-50(21-24)39(40,55)31-11-7-10-28(46-31)38(54)49-16-4-5-17-49)25-8-6-9-27(34(25)48(30)2)45-29(33(42)37(53)44-23-14-15-23)18-32(41)47-36(52)22-12-13-22;1-3-2/h6-11,18-19,22-24,30,45,55H,3-5,12-17,20-21,41-42H2,1-2H3,(H,44,53)(H,47,52);1-2H3/b32-18+,33-29+;/t30-,39?;/m1./s1.

What are the key properties of CID 177347466?

CID 177347466 has a molecular weight of 791.77 g/mol, XLogP of 2.36, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177347466 is sourced from PubChem (CID 177347466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).