(2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane

C31H30N3O2P — CID 75409301

About (2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane

(2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane (PubChem CID 75409301) has the molecular formula C31H30N3O2P and a molecular weight of 507.57 g/mol. Its IUPAC name is (2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane.

Molecular Properties

• Compound Name: (2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane
• PubChem CID: 75409301
• Molecular Formula: C31H30N3O2P
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.21
• IUPAC Name: (2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane
• SMILES: Cc1ccc([N+](=O)[O-])cc1N=P(/C=C1/N(C)c2ccccc2C1(C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H30N3O2P/c1-23-19-20-24(34(35)36)21-28(23)32-37(25-13-7-5-8-14-25,26-15-9-6-10-16-26)22-30-31(2,3)27-17-11-12-18-29(27)33(30)4/h5-22H,1-4H3/b30-22+
• InChIKey: ZYADIEXFSJKNTJ-JBASAIQMSA-N
• XLogP: 7.66
• TPSA: 58.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane?

The IUPAC name of (2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane (CID 75409301) is (2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane.

What is the SMILES notation for (2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane?

The canonical SMILES for (2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane is Cc1ccc([N+](=O)[O-])cc1N=P(/C=C1/N(C)c2ccccc2C1(C)C)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane?

The InChIKey is ZYADIEXFSJKNTJ-JBASAIQMSA-N. The full InChI is InChI=1S/C31H30N3O2P/c1-23-19-20-24(34(35)36)21-28(23)32-37(25-13-7-5-8-14-25,26-15-9-6-10-16-26)22-30-31(2,3)27-17-11-12-18-29(27)33(30)4/h5-22H,1-4H3/b30-22+.

What are the key properties of (2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane?

(2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane has a molecular weight of 507.57 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-5-nitrophenyl)imino-diphenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane is sourced from PubChem (CID 75409301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).