5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine

C42H53N — CID 58904109

IUPAC5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(C)cn4)cc3)cc21
InChIInChI=1S/C42H53N/c1-5-7-9-11-13-15-27-42(28-16-14-12-10-8-6-2)39-29-32(3)17-24-37(39)38-25-23-36(30-40(38)42)34-19-21-35(22-20-34)41-26-18-33(4)31-43-41/h17-26,29-31H,5-16,27-28H2,1-4H3
InChIKeyXUBVWHQYFILNMX-UHFFFAOYSA-N
MW571.89 g/mol
LogP12.80
Rot. Bonds16

About 5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine

5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine (PubChem CID 58904109) has the molecular formula C42H53N and a molecular weight of 571.89 g/mol. Its IUPAC name is 5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine.

Molecular Properties

Compound Name5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
PubChem CID58904109
Molecular FormulaC42H53N
Molecular Weight571.89 g/mol
Exact Mass571.42
IUPAC Name5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(C)cn4)cc3)cc21
InChIInChI=1S/C42H53N/c1-5-7-9-11-13-15-27-42(28-16-14-12-10-8-6-2)39-29-32(3)17-24-37(39)38-25-23-36(30-40(38)42)34-19-21-35(22-20-34)41-26-18-33(4)31-43-41/h17-26,29-31H,5-16,27-28H2,1-4H3
InChIKeyXUBVWHQYFILNMX-UHFFFAOYSA-N
XLogP12.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.89
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
CID 118345393
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine
CID 118345693
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
2-(4-tert-butylphenyl)-5-(9,9-dihexylfluoren-2-yl)pyridine
CID 122395424
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-[2-[7-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-9,9-dioctylfluoren-2-yl]pyrimidin-5-yl]phenyl]carbazole
CID 118345689
2,5-dibromopyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine
CID 157295601

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine?
The IUPAC name of 5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine (CID 58904109) is 5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine.
What is the SMILES notation for 5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine?
The canonical SMILES for 5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(C)cn4)cc3)cc21.
What is the InChIKey of 5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine?
The InChIKey is XUBVWHQYFILNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N/c1-5-7-9-11-13-15-27-42(28-16-14-12-10-8-6-2)39-29-32(3)17-24-37(39)38-25-23-36(30-40(38)42)34-19-21-35(22-20-34)41-26-18-33(4)31-43-41/h17-26,29-31H,5-16,27-28H2,1-4H3.
What are the key properties of 5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine?
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine has a molecular weight of 571.89 g/mol, XLogP of 12.80, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine is sourced from PubChem (CID 58904109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).