CID 159933390

C52H69BN8P — CID 159933390

About CID 159933390

CID 159933390 (PubChem CID 159933390) has the molecular formula C52H69BN8P and a molecular weight of 849.97 g/mol.

Molecular Properties

• Compound Name: CID 159933390
• PubChem CID: 159933390
• Molecular Formula: C52H69BN8P
• Molecular Weight: 849.97 g/mol
• Exact Mass: 849.56
• IUPAC Name: —
• SMILES: CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.[3H][B]P.c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H18N8.4C5H12.BH3P/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;4*1-5(2,3)4;1-2/h1-16H,(H2,33,34,35,36,37,38,39,40);4*1-4H3;1H,2H2/i;;;;;1T
• InChIKey: PYKJOKUJTPYENG-CIMULNRBSA-N
• XLogP: 14.76
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159933390?

The IUPAC name of CID 159933390 (CID 159933390) is not available.

What is the SMILES notation for CID 159933390?

The canonical SMILES for CID 159933390 is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.[3H][B]P.c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of CID 159933390?

The InChIKey is PYKJOKUJTPYENG-CIMULNRBSA-N. The full InChI is InChI=1S/C32H18N8.4C5H12.BH3P/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;4*1-5(2,3)4;1-2/h1-16H,(H2,33,34,35,36,37,38,39,40);4*1-4H3;1H,2H2/i;;;;;1T.

What are the key properties of CID 159933390?

CID 159933390 has a molecular weight of 849.97 g/mol, XLogP of 14.76, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159933390 is sourced from PubChem (CID 159933390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).