4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C39H41N3 — CID 170065918

About 4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 170065918) has the molecular formula C39H41N3 and a molecular weight of 551.78 g/mol. Its IUPAC name is 4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
• PubChem CID: 170065918
• Molecular Formula: C39H41N3
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.33
• IUPAC Name: 4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
• SMILES: C1=CCC2C(=C1)C1=C(C=CCC1)C1C=CC(C3=CC=CC(C4N=C(c5ccccc5)NC(C5C=CCCC5)N4)C3)=CC12
• InChI: InChI=1S/C39H41N3/c1-3-12-26(13-4-1)37-40-38(27-14-5-2-6-15-27)42-39(41-37)30-17-11-16-28(24-30)29-22-23-35-33-20-8-7-18-31(33)32-19-9-10-21-34(32)36(35)25-29/h1,3-5,8-14,16-17,19-20,22-23,25,27,30,34-36,38-39,42H,2,6-7,15,18,21,24H2,(H,40,41)
• InChIKey: FHDIJGXBDYFAFS-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The IUPAC name of 4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 170065918) is 4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

What is the SMILES notation for 4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The canonical SMILES for 4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is C1=CCC2C(=C1)C1=C(C=CCC1)C1C=CC(C3=CC=CC(C4N=C(c5ccccc5)NC(C5C=CCCC5)N4)C3)=CC12.

What is the InChIKey of 4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The InChIKey is FHDIJGXBDYFAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3/c1-3-12-26(13-4-1)37-40-38(27-14-5-2-6-15-27)42-39(41-37)30-17-11-16-28(24-30)29-22-23-35-33-20-8-7-18-31(33)32-19-9-10-21-34(32)36(35)25-29/h1,3-5,8-14,16-17,19-20,22-23,25,27,30,34-36,38-39,42H,2,6-7,15,18,21,24H2,(H,40,41).

What are the key properties of 4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 551.78 g/mol, XLogP of 8.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 170065918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).