CID 147728077

C37H57BN6O6 — CID 147728077

About CID 147728077

CID 147728077 (PubChem CID 147728077) has the molecular formula C37H57BN6O6 and a molecular weight of 692.71 g/mol.

Molecular Properties

• Compound Name: CID 147728077
• PubChem CID: 147728077
• Molecular Formula: C37H57BN6O6
• Molecular Weight: 692.71 g/mol
• Exact Mass: 692.44
• IUPAC Name: —
• SMILES: [B][C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@@H]2[C@H](C)N(C)CC[C@@H](C)C[C@@]1(C)OC
• InChI: InChI=1S/C37H57BN6O6/c1-10-30-37(7)33(44(35(47)50-37)18-12-11-17-43-22-29(40-41-43)27-14-13-15-28(39)20-27)26(5)42(8)19-16-23(2)21-36(6,48-9)32(38)24(3)31(45)25(4)34(46)49-30/h13-15,20,22-26,30,32-33H,10-12,16-19,21,39H2,1-9H3/t23-,24+,25-,26+,30-,32-,33-,36-,37-/m1/s1
• InChIKey: HKPIRXUNWBEOAL-WHNFBVBBSA-N
• XLogP: 5.16
• TPSA: 142.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 147728077?

The IUPAC name of CID 147728077 (CID 147728077) is not available.

What is the SMILES notation for CID 147728077?

The canonical SMILES for CID 147728077 is [B][C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@@H]2[C@H](C)N(C)CC[C@@H](C)C[C@@]1(C)OC.

What is the InChIKey of CID 147728077?

The InChIKey is HKPIRXUNWBEOAL-WHNFBVBBSA-N. The full InChI is InChI=1S/C37H57BN6O6/c1-10-30-37(7)33(44(35(47)50-37)18-12-11-17-43-22-29(40-41-43)27-14-13-15-28(39)20-27)26(5)42(8)19-16-23(2)21-36(6,48-9)32(38)24(3)31(45)25(4)34(46)49-30/h13-15,20,22-26,30,32-33H,10-12,16-19,21,39H2,1-9H3/t23-,24+,25-,26+,30-,32-,33-,36-,37-/m1/s1.

What are the key properties of CID 147728077?

CID 147728077 has a molecular weight of 692.71 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 147728077 is sourced from PubChem (CID 147728077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).