chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)

C39H25Cl13N6 — CID 158786796

About chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)

chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine) (PubChem CID 158786796) has the molecular formula C39H25Cl13N6 and a molecular weight of 1038.56 g/mol. Its IUPAC name is chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine).

Molecular Properties

• Compound Name: chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)
• PubChem CID: 158786796
• Molecular Formula: C39H25Cl13N6
• Molecular Weight: 1038.56 g/mol
• Exact Mass: 1031.81
• IUPAC Name: chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)
• SMILES: CCl.ClC(Cl)(Cl)c1nc(-c2ccc(C=Cc3ccccc3)cc2)nc(C(Cl)(Cl)Cl)n1.ClC(Cl)(Cl)c1nc(-c2ccc(C=Cc3ccccc3)cc2)nc(C(Cl)(Cl)Cl)n1
• InChI: InChI=1S/2C19H11Cl6N3.CH3Cl/c2*20-18(21,22)16-26-15(27-17(28-16)19(23,24)25)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;1-2/h2*1-11H;1H3
• InChIKey: IRTZGFVLMCYCGS-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.56
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)?

The IUPAC name of chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine) (CID 158786796) is chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine).

What is the SMILES notation for chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)?

The canonical SMILES for chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine) is CCl.ClC(Cl)(Cl)c1nc(-c2ccc(C=Cc3ccccc3)cc2)nc(C(Cl)(Cl)Cl)n1.ClC(Cl)(Cl)c1nc(-c2ccc(C=Cc3ccccc3)cc2)nc(C(Cl)(Cl)Cl)n1.

What is the InChIKey of chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)?

The InChIKey is IRTZGFVLMCYCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H11Cl6N3.CH3Cl/c2*20-18(21,22)16-26-15(27-17(28-16)19(23,24)25)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;1-2/h2*1-11H;1H3.

What are the key properties of chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)?

chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine) has a molecular weight of 1038.56 g/mol, XLogP of 15.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine) is sourced from PubChem (CID 158786796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).