N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine

C30H33F3N5P — CID 4113720

About N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine

N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine (PubChem CID 4113720) has the molecular formula C30H33F3N5P and a molecular weight of 551.60 g/mol. Its IUPAC name is N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine.

Molecular Properties

• Compound Name: N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
• PubChem CID: 4113720
• Molecular Formula: C30H33F3N5P
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.24
• IUPAC Name: N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
• SMILES: CCN(CC)P1(=Nc2cccc(C(F)(F)F)c2)C(=C2N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1
• InChI: InChI=1S/C30H33F3N5P/c1-6-37(7-2)39(35-23-15-13-14-22(20-23)30(31,32)33)27(21-34-38(39)24-16-9-8-10-17-24)28-29(3,4)25-18-11-12-19-26(25)36(28)5/h8-21H,6-7H2,1-5H3
• InChIKey: MNAHUOWKDQFERF-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 34.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine?

The IUPAC name of N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine (CID 4113720) is N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine.

What is the SMILES notation for N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine?

The canonical SMILES for N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine is CCN(CC)P1(=Nc2cccc(C(F)(F)F)c2)C(=C2N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1.

What is the InChIKey of N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine?

The InChIKey is MNAHUOWKDQFERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N5P/c1-6-37(7-2)39(35-23-15-13-14-22(20-23)30(31,32)33)27(21-34-38(39)24-16-9-8-10-17-24)28-29(3,4)25-18-11-12-19-26(25)36(28)5/h8-21H,6-7H2,1-5H3.

What are the key properties of N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine?

N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine has a molecular weight of 551.60 g/mol, XLogP of 8.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine is sourced from PubChem (CID 4113720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).