CID 11958148

C56H52BF4NO2P3Rh- — CID 11958148

About CID 11958148

CID 11958148 (PubChem CID 11958148) has the molecular formula C56H52BF4NO2P3Rh- and a molecular weight of 1053.67 g/mol.

Molecular Properties

• Compound Name: CID 11958148
• PubChem CID: 11958148
• Molecular Formula: C56H52BF4NO2P3Rh-
• Molecular Weight: 1053.67 g/mol
• Exact Mass: 1053.23
• IUPAC Name: —
• SMILES: CCN(CC)p1oc2c(P(c3ccccc3)c3ccccc3)cc3ccccc3c2c2c(o1)c(P(c1ccccc1)c1ccccc1)cc1ccccc12.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[Rh]
• InChI: InChI=1S/C48H40NO2P3.C8H12.BF4.Rh/c1-3-49(4-2)54-50-47-43(52(37-23-9-5-10-24-37)38-25-11-6-12-26-38)33-35-21-17-19-31-41(35)45(47)46-42-32-20-18-22-36(42)34-44(48(46)51-54)53(39-27-13-7-14-28-39)40-29-15-8-16-30-40;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h5-34H,3-4H2,1-2H3;1-2,7-8H,3-6H2;;/q;;-1
• InChIKey: DUCQQONGNNVSCU-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.67
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 11958148?

The IUPAC name of CID 11958148 (CID 11958148) is not available.

What is the SMILES notation for CID 11958148?

The canonical SMILES for CID 11958148 is CCN(CC)p1oc2c(P(c3ccccc3)c3ccccc3)cc3ccccc3c2c2c(o1)c(P(c1ccccc1)c1ccccc1)cc1ccccc12.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[Rh].

What is the InChIKey of CID 11958148?

The InChIKey is DUCQQONGNNVSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40NO2P3.C8H12.BF4.Rh/c1-3-49(4-2)54-50-47-43(52(37-23-9-5-10-24-37)38-25-11-6-12-26-38)33-35-21-17-19-31-41(35)45(47)46-42-32-20-18-22-36(42)34-44(48(46)51-54)53(39-27-13-7-14-28-39)40-29-15-8-16-30-40;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h5-34H,3-4H2,1-2H3;1-2,7-8H,3-6H2;;/q;;-1;.

What are the key properties of CID 11958148?

CID 11958148 has a molecular weight of 1053.67 g/mol, XLogP of 14.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 11958148 is sourced from PubChem (CID 11958148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).