CID 159509393

C62H86B3N4O14Si — CID 159509393

About CID 159509393

CID 159509393 (PubChem CID 159509393) has the molecular formula C62H86B3N4O14Si and a molecular weight of 1171.91 g/mol.

Molecular Properties

• Compound Name: CID 159509393
• PubChem CID: 159509393
• Molecular Formula: C62H86B3N4O14Si
• Molecular Weight: 1171.91 g/mol
• Exact Mass: 1171.62
• IUPAC Name: —
• SMILES: COc1cc2c(cc1OCc1cc(C#CCCC(=O)CCOCCOCCOCCOCCCB(C)O)cc(COc3cc4c(cc3C)C(=O)N3C=C(C)C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)N4[B]C=O)c1)N(B(C)O)[C@@H](C)[C@@H]1CC(C)=CN1C2=O
• InChI: InChI=1S/C62H86B3N4O14Si/c1-42-28-52-45(4)69(65(9)75)54-36-58(57(76-10)34-51(54)60(73)66(52)37-42)82-40-48-32-46(16-13-14-17-49(71)18-21-78-23-25-80-27-26-79-24-22-77-20-15-19-64(8)74)31-47(33-48)39-81-56-35-53-50(30-44(56)3)59(72)67-38-43(2)29-55(67)61(68(53)63-41-70)83-84(11,12)62(5,6)7/h30-38,41,45,52,55,61,74-75H,14-15,17-29,39-40H2,1-12H3/t45-,52-,55-,61-/m0/s1
• InChIKey: ZXIJBMRLBCBISI-YWJWNPRCSA-N
• XLogP: 8.86
• TPSA: 195.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.91
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159509393?

The IUPAC name of CID 159509393 (CID 159509393) is not available.

What is the SMILES notation for CID 159509393?

The canonical SMILES for CID 159509393 is COc1cc2c(cc1OCc1cc(C#CCCC(=O)CCOCCOCCOCCOCCCB(C)O)cc(COc3cc4c(cc3C)C(=O)N3C=C(C)C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)N4[B]C=O)c1)N(B(C)O)[C@@H](C)[C@@H]1CC(C)=CN1C2=O.

What is the InChIKey of CID 159509393?

The InChIKey is ZXIJBMRLBCBISI-YWJWNPRCSA-N. The full InChI is InChI=1S/C62H86B3N4O14Si/c1-42-28-52-45(4)69(65(9)75)54-36-58(57(76-10)34-51(54)60(73)66(52)37-42)82-40-48-32-46(16-13-14-17-49(71)18-21-78-23-25-80-27-26-79-24-22-77-20-15-19-64(8)74)31-47(33-48)39-81-56-35-53-50(30-44(56)3)59(72)67-38-43(2)29-55(67)61(68(53)63-41-70)83-84(11,12)62(5,6)7/h30-38,41,45,52,55,61,74-75H,14-15,17-29,39-40H2,1-12H3/t45-,52-,55-,61-/m0/s1.

What are the key properties of CID 159509393?

CID 159509393 has a molecular weight of 1171.91 g/mol, XLogP of 8.86, 30 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159509393 is sourced from PubChem (CID 159509393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).