2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine

C47H64N4 — CID 166571253

IUPAC2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4nc(C5CCCCC5)nc(C(C)(C)C)n4)cn3)cc21
InChIInChI=1S/C47H64N4/c1-6-8-10-12-14-21-31-47(32-22-15-13-11-9-7-2)40-26-20-19-25-38(40)39-29-27-36(33-41(39)47)42-30-28-37(34-48-42)44-49-43(35-23-17-16-18-24-35)50-45(51-44)46(3,4)5/h19-20,25-30,33-35H,6-18,21-24,31-32H2,1-5H3
InChIKeyXGSDENMPYXLIOH-UHFFFAOYSA-N
MW685.06 g/mol
LogP13.71
Rot. Bonds17

About 2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine

2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine (PubChem CID 166571253) has the molecular formula C47H64N4 and a molecular weight of 685.06 g/mol. Its IUPAC name is 2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine
PubChem CID166571253
Molecular FormulaC47H64N4
Molecular Weight685.06 g/mol
Exact Mass684.51
IUPAC Name2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4nc(C5CCCCC5)nc(C(C)(C)C)n4)cn3)cc21
InChIInChI=1S/C47H64N4/c1-6-8-10-12-14-21-31-47(32-22-15-13-11-9-7-2)40-26-20-19-25-38(40)39-29-27-36(33-41(39)47)42-30-28-37(34-48-42)44-49-43(35-23-17-16-18-24-35)50-45(51-44)46(3,4)5/h19-20,25-30,33-35H,6-18,21-24,31-32H2,1-5H3
InChIKeyXGSDENMPYXLIOH-UHFFFAOYSA-N
XLogP13.71
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.06
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine with MolForge

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Launch Full Analysis

Related Compounds

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
2-(4-tert-butylphenyl)-5-(9,9-dihexylfluoren-2-yl)pyridine
CID 122395424
2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium
CID 166571149
5-bromo-2-(9,9-dioctylfluoren-2-yl)pyridine
CID 122679738
2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140941455
2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 142638991
4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine
CID 102582736
2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium
CID 166571242
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium
CID 101423085
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine (CID 166571253) is 2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4nc(C5CCCCC5)nc(C(C)(C)C)n4)cn3)cc21.
What is the InChIKey of 2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine?
The InChIKey is XGSDENMPYXLIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N4/c1-6-8-10-12-14-21-31-47(32-22-15-13-11-9-7-2)40-26-20-19-25-38(40)39-29-27-36(33-41(39)47)42-30-28-37(34-48-42)44-49-43(35-23-17-16-18-24-35)50-45(51-44)46(3,4)5/h19-20,25-30,33-35H,6-18,21-24,31-32H2,1-5H3.
What are the key properties of 2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine?
2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine has a molecular weight of 685.06 g/mol, XLogP of 13.71, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 166571253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).