2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine

C42H39N3 — CID 146384673

About 2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 146384673) has the molecular formula C42H39N3 and a molecular weight of 585.80 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 146384673
• Molecular Formula: C42H39N3
• Molecular Weight: 585.80 g/mol
• Exact Mass: 585.31
• IUPAC Name: 2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine
• SMILES: CCC(CC)(c1ccc(-c2ccc3c(c2)C=CCC3)cc1)c1ccc(-c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C42H39N3/c1-3-42(4-2,37-25-21-31(22-26-37)36-20-19-30-13-11-12-18-35(30)29-36)38-27-23-34(24-28-38)41-44-39(32-14-7-5-8-15-32)43-40(45-41)33-16-9-6-10-17-33/h5,7-9,12,14-29H,3-4,6,10-11,13H2,1-2H3
• InChIKey: SLDOPLHDPXMUMW-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.80
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine (CID 146384673) is 2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine is CCC(CC)(c1ccc(-c2ccc3c(c2)C=CCC3)cc1)c1ccc(-c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is SLDOPLHDPXMUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3/c1-3-42(4-2,37-25-21-31(22-26-37)36-20-19-30-13-11-12-18-35(30)29-36)38-27-23-34(24-28-38)41-44-39(32-14-7-5-8-15-32)43-40(45-41)33-16-9-6-10-17-33/h5,7-9,12,14-29H,3-4,6,10-11,13H2,1-2H3.

What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine?

2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 585.80 g/mol, XLogP of 10.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 146384673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).