CID 158099430

C74H87B2N16O8+ — CID 158099430

About CID 158099430

CID 158099430 (PubChem CID 158099430) has the molecular formula C74H87B2N16O8+ and a molecular weight of 1350.24 g/mol.

Molecular Properties

• Compound Name: CID 158099430
• PubChem CID: 158099430
• Molecular Formula: C74H87B2N16O8+
• Molecular Weight: 1350.24 g/mol
• Exact Mass: 1349.71
• IUPAC Name: —
• SMILES: [B]OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)cn3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O.[B][N+]1(C2COC2)CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)[C@@H](C)C1
• InChI: InChI=1S/C37H44BN8O4.C37H43BN8O4/c1-23-19-46(38,27-21-50-22-27)12-11-43(23)26-5-6-33(40-17-26)41-30-13-25(18-42(4)35(30)48)28-7-8-39-34(29(28)20-47)45-10-9-44-31(36(45)49)14-24-15-37(2,3)16-32(24)44;1-23-18-43(27-20-49-21-27)9-10-44(23)26-5-6-33(40-17-26)41-30-13-25(19-42(4)35(30)47)28-7-8-39-34(29(28)22-50-38)46-12-11-45-31(36(46)48)14-24-15-37(2,3)16-32(24)45/h5-8,13-14,17-18,23,27,47H,9-12,15-16,19-22H2,1-4H3,(H,40,41);5-8,13-14,17,19,23,27H,9-12,15-16,18,20-22H2,1-4H3,(H,40,41)/q+1;/t23-,46?;23-/m00/s1
• InChIKey: XJFYBCKEEGMJOQ-PKMLMEKOSA-N
• XLogP: 6.85
• TPSA: 227.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.24
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158099430?

The IUPAC name of CID 158099430 (CID 158099430) is not available.

What is the SMILES notation for CID 158099430?

The canonical SMILES for CID 158099430 is [B]OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)cn3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O.[B][N+]1(C2COC2)CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)[C@@H](C)C1.

What is the InChIKey of CID 158099430?

The InChIKey is XJFYBCKEEGMJOQ-PKMLMEKOSA-N. The full InChI is InChI=1S/C37H44BN8O4.C37H43BN8O4/c1-23-19-46(38,27-21-50-22-27)12-11-43(23)26-5-6-33(40-17-26)41-30-13-25(18-42(4)35(30)48)28-7-8-39-34(29(28)20-47)45-10-9-44-31(36(45)49)14-24-15-37(2,3)16-32(24)44;1-23-18-43(27-20-49-21-27)9-10-44(23)26-5-6-33(40-17-26)41-30-13-25(19-42(4)35(30)47)28-7-8-39-34(29(28)22-50-38)46-12-11-45-31(36(46)48)14-24-15-37(2,3)16-32(24)45/h5-8,13-14,17-18,23,27,47H,9-12,15-16,19-22H2,1-4H3,(H,40,41);5-8,13-14,17,19,23,27H,9-12,15-16,18,20-22H2,1-4H3,(H,40,41)/q+1;/t23-,46?;23-/m00/s1.

What are the key properties of CID 158099430?

CID 158099430 has a molecular weight of 1350.24 g/mol, XLogP of 6.85, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158099430 is sourced from PubChem (CID 158099430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).