2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine

C39H47N3O2 — CID 102098891

IUPAC2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cccc(-c4ccccn4)n3)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C39H47N3O2/c1-3-5-7-9-11-14-25-39(26-15-12-10-8-6-4-2)34-28-30(36-19-17-20-38(41-36)37-18-13-16-27-40-37)21-23-32(34)33-24-22-31(42(43)44)29-35(33)39/h13,16-24,27-29H,3-12,14-15,25-26H2,1-2H3
InChIKeyMUMAAGVLXKSQIL-UHFFFAOYSA-N
MW589.82 g/mol
LogP11.49
Rot. Bonds17

About 2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine

2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine (PubChem CID 102098891) has the molecular formula C39H47N3O2 and a molecular weight of 589.82 g/mol. Its IUPAC name is 2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine
PubChem CID102098891
Molecular FormulaC39H47N3O2
Molecular Weight589.82 g/mol
Exact Mass589.37
IUPAC Name2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cccc(-c4ccccn4)n3)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C39H47N3O2/c1-3-5-7-9-11-14-25-39(26-15-12-10-8-6-4-2)34-28-30(36-19-17-20-38(41-36)37-18-13-16-27-40-37)21-23-32(34)33-24-22-31(42(43)44)29-35(33)39/h13,16-24,27-29H,3-12,14-15,25-26H2,1-2H3
InChIKeyMUMAAGVLXKSQIL-UHFFFAOYSA-N
XLogP11.49
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[7-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9,9-diheptylfluoren-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 89022451
4-(9,9-dihexylfluoren-2-yl)-2-phenyl-6-pyridin-2-ylpyridine
CID 67471921
2-methyl-6-[6-[6-(7-methyl-9,9-dioctylfluoren-2-yl)-2-pyridinyl]-2-pyridinyl]pyridine
CID 58850538
4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102147982
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
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine
CID 118345693
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
3-[4-(4-nitrophenyl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 102423646
2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde
CID 141396577

Frequently Asked Questions

What is the IUPAC name of 2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine?
The IUPAC name of 2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine (CID 102098891) is 2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine.
What is the SMILES notation for 2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine?
The canonical SMILES for 2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine is CCCCCCCCC1(CCCCCCCC)c2cc(-c3cccc(-c4ccccn4)n3)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine?
The InChIKey is MUMAAGVLXKSQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O2/c1-3-5-7-9-11-14-25-39(26-15-12-10-8-6-4-2)34-28-30(36-19-17-20-38(41-36)37-18-13-16-27-40-37)21-23-32(34)33-24-22-31(42(43)44)29-35(33)39/h13,16-24,27-29H,3-12,14-15,25-26H2,1-2H3.
What are the key properties of 2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine?
2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine has a molecular weight of 589.82 g/mol, XLogP of 11.49, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine is sourced from PubChem (CID 102098891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).