CID 147827061

C41H75BN6O10 — CID 147827061

About CID 147827061

CID 147827061 (PubChem CID 147827061) has the molecular formula C41H75BN6O10 and a molecular weight of 822.89 g/mol.

Molecular Properties

• Compound Name: CID 147827061
• PubChem CID: 147827061
• Molecular Formula: C41H75BN6O10
• Molecular Weight: 822.89 g/mol
• Exact Mass: 822.56
• IUPAC Name: —
• SMILES: [B]n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](C4C[C@@](C)(OC)[C@@H](N)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]3(C)O)[C@@H]2O)nn1
• InChI: InChI=1S/C41H75BN6O10/c1-14-31-41(10,53)35(50)26(6)47(12)20-22(2)18-39(8,52)36(24(4)32(25(5)37(51)57-31)30-19-40(9,54-13)34(43)27(7)56-30)58-38-33(49)29(17-23(3)55-38)46(11)16-15-28-21-48(42)45-44-28/h21-27,29-36,38,49-50,52-53H,14-20,43H2,1-13H3/t22-,23-,24+,25-,26-,27+,29+,30?,31-,32+,33-,34+,35-,36-,38+,39-,40-,41-/m1/s1
• InChIKey: MBNHDESRQZMCCE-HYMYHHSRSA-N
• XLogP: 1.28
• TPSA: 207.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.89
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 147827061?

The IUPAC name of CID 147827061 (CID 147827061) is not available.

What is the SMILES notation for CID 147827061?

The canonical SMILES for CID 147827061 is [B]n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](C4C[C@@](C)(OC)[C@@H](N)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]3(C)O)[C@@H]2O)nn1.

What is the InChIKey of CID 147827061?

The InChIKey is MBNHDESRQZMCCE-HYMYHHSRSA-N. The full InChI is InChI=1S/C41H75BN6O10/c1-14-31-41(10,53)35(50)26(6)47(12)20-22(2)18-39(8,52)36(24(4)32(25(5)37(51)57-31)30-19-40(9,54-13)34(43)27(7)56-30)58-38-33(49)29(17-23(3)55-38)46(11)16-15-28-21-48(42)45-44-28/h21-27,29-36,38,49-50,52-53H,14-20,43H2,1-13H3/t22-,23-,24+,25-,26-,27+,29+,30?,31-,32+,33-,34+,35-,36-,38+,39-,40-,41-/m1/s1.

What are the key properties of CID 147827061?

CID 147827061 has a molecular weight of 822.89 g/mol, XLogP of 1.28, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 147827061 is sourced from PubChem (CID 147827061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).