2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine

C69H78N4 — CID 166571197

About 2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine

2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine (PubChem CID 166571197) has the molecular formula C69H78N4 and a molecular weight of 963.41 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine
• PubChem CID: 166571197
• Molecular Formula: C69H78N4
• Molecular Weight: 963.41 g/mol
• Exact Mass: 962.62
• IUPAC Name: 2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(-c3cccc(C4CCCCC4c4ccccc4)c3)ccc2-c2ccc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(C(C)(C)C)n4)cn3)cc21
• InChI: InChI=1S/C69H78N4/c1-6-8-10-12-14-23-42-69(43-24-15-13-11-9-7-2)62-46-53(52-30-25-31-54(44-52)59-33-22-21-32-58(59)50-27-17-16-18-28-50)36-39-60(62)61-40-37-55(47-63(61)69)64-41-38-57(48-70-64)66-71-65(72-67(73-66)68(3,4)5)56-35-34-49-26-19-20-29-51(49)45-56/h16-20,25-31,34-41,44-48,58-59H,6-15,21-24,32-33,42-43H2,1-5H3
• InChIKey: MULOTERCXNDIGP-UHFFFAOYSA-N
• XLogP: 19.59
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.41
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine?

The IUPAC name of 2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine (CID 166571197) is 2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine is CCCCCCCCC1(CCCCCCCC)c2cc(-c3cccc(C4CCCCC4c4ccccc4)c3)ccc2-c2ccc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(C(C)(C)C)n4)cn3)cc21.

What is the InChIKey of 2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine?

The InChIKey is MULOTERCXNDIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H78N4/c1-6-8-10-12-14-23-42-69(43-24-15-13-11-9-7-2)62-46-53(52-30-25-31-54(44-52)59-33-22-21-32-58(59)50-27-17-16-18-28-50)36-39-60(62)61-40-37-55(47-63(61)69)64-41-38-57(48-70-64)66-71-65(72-67(73-66)68(3,4)5)56-35-34-49-26-19-20-29-51(49)45-56/h16-20,25-31,34-41,44-48,58-59H,6-15,21-24,32-33,42-43H2,1-5H3.

What are the key properties of 2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine?

2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine has a molecular weight of 963.41 g/mol, XLogP of 19.59, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 166571197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).