2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine

C44H48N4 — CID 171749174

About 2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine

2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 171749174) has the molecular formula C44H48N4 and a molecular weight of 632.90 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 171749174
• Molecular Formula: C44H48N4
• Molecular Weight: 632.90 g/mol
• Exact Mass: 632.39
• IUPAC Name: 2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1cc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc(-c2nc(-c3ccccc3)nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)c1
• InChI: InChI=1S/C44H48N4/c1-41(2,3)33-22-32(23-34(27-33)42(4,5)6)40-47-38(28-15-13-12-14-16-28)46-39(48-40)31-21-30(24-35(25-31)45-11)29-17-18-36-37(26-29)44(9,10)20-19-43(36,7)8/h12-18,21-27H,19-20H2,1-10H3
• InChIKey: VQNDJLWEMJPVKC-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.90
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 171749174) is 2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine is [C-]#[N+]c1cc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc(-c2nc(-c3ccccc3)nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)c1.

What is the InChIKey of 2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is VQNDJLWEMJPVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4/c1-41(2,3)33-22-32(23-34(27-33)42(4,5)6)40-47-38(28-15-13-12-14-16-28)46-39(48-40)31-21-30(24-35(25-31)45-11)29-17-18-36-37(26-29)44(9,10)20-19-43(36,7)8/h12-18,21-27H,19-20H2,1-10H3.

What are the key properties of 2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?

2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 632.90 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-ditert-butylphenyl)-4-[3-isocyano-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 171749174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).