3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine

C59H46N6 — CID 155306980

IUPAC3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine
SMILESC=CC1C=CC=CN1/C(=C(\C)c1ccccc1)c1cccc(-c2nc(-c3cccc(-c4c(-c5ccccc5)nc5ccccn45)c3)nc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)n2)c1
InChIInChI=1S/C59H46N6/c1-5-47-28-14-16-34-64(47)54(39(2)40-20-8-6-9-21-40)42-24-18-26-44(36-42)56-61-57(63-58(62-56)46-32-33-49-48-29-12-13-30-50(48)59(3,4)51(49)38-46)45-27-19-25-43(37-45)55-53(41-22-10-7-11-23-41)60-52-31-15-17-35-65(52)55/h5-38,47H,1H2,2-4H3/b54-39+
InChIKeyXBMNWVGNRUFNCM-HNXRLZOWSA-N
MW839.06 g/mol
LogP13.99
Rot. Bonds9

About 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine

3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine (PubChem CID 155306980) has the molecular formula C59H46N6 and a molecular weight of 839.06 g/mol. Its IUPAC name is 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine
PubChem CID155306980
Molecular FormulaC59H46N6
Molecular Weight839.06 g/mol
Exact Mass838.38
IUPAC Name3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine
SMILESC=CC1C=CC=CN1/C(=C(\C)c1ccccc1)c1cccc(-c2nc(-c3cccc(-c4c(-c5ccccc5)nc5ccccn45)c3)nc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)n2)c1
InChIInChI=1S/C59H46N6/c1-5-47-28-14-16-34-64(47)54(39(2)40-20-8-6-9-21-40)42-24-18-26-44(36-42)56-61-57(63-58(62-56)46-32-33-49-48-29-12-13-30-50(48)59(3,4)51(49)38-46)45-27-19-25-43(37-45)55-53(41-22-10-7-11-23-41)60-52-31-15-17-35-65(52)55/h5-38,47H,1H2,2-4H3/b54-39+
InChIKeyXBMNWVGNRUFNCM-HNXRLZOWSA-N
XLogP13.99
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.06
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(9,9-dimethylfluoren-4-yl)-2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]imidazo[1,2-a]pyridine
CID 168835892
3-phenyl-2-[4-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]imidazo[1,2-a]pyridine
CID 168835954
3-(9,9-diphenylfluoren-2-yl)-2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]imidazo[1,2-a]pyridine
CID 168835958
2-[6-[3-[3-(9,9-dimethylfluoren-2-yl)imidazo[1,2-a]pyridin-2-yl]benzene-2-id-1-yl]-4-phenyl-2-pyridinyl]phenol;platinum
CID 169318258
3-phenyl-2-[4-(5,5,10,10-tetramethyl-7-phenylindeno[2,1-a]inden-2-yl)phenyl]imidazo[1,2-a]pyridine
CID 90068448
3-phenyl-2-[3-[6-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]imidazo[1,2-a]pyridine
CID 177296995
2-phenyl-3-[2-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]imidazo[1,2-a]pyridine
CID 177297031
2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 126609528
2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)quinazoline
CID 177296967
2-[3-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 118426889
2-[4-(9,9-dimethylfluoren-2-yl)-3-phenylphenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146187818
2-(4-phenylphenyl)-3-[3-[4-phenyl-6-[3-[2-(4-phenylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-2-pyridinyl]phenyl]imidazo[1,2-a]pyridine
CID 164781069

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine?
The IUPAC name of 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine (CID 155306980) is 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine.
What is the SMILES notation for 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine?
The canonical SMILES for 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine is C=CC1C=CC=CN1/C(=C(\C)c1ccccc1)c1cccc(-c2nc(-c3cccc(-c4c(-c5ccccc5)nc5ccccn45)c3)nc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)n2)c1.
What is the InChIKey of 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine?
The InChIKey is XBMNWVGNRUFNCM-HNXRLZOWSA-N. The full InChI is InChI=1S/C59H46N6/c1-5-47-28-14-16-34-64(47)54(39(2)40-20-8-6-9-21-40)42-24-18-26-44(36-42)56-61-57(63-58(62-56)46-32-33-49-48-29-12-13-30-50(48)59(3,4)51(49)38-46)45-27-19-25-43(37-45)55-53(41-22-10-7-11-23-41)60-52-31-15-17-35-65(52)55/h5-38,47H,1H2,2-4H3/b54-39+.
What are the key properties of 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine?
3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine has a molecular weight of 839.06 g/mol, XLogP of 13.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-[3-[(E)-1-(2-ethenyl-2H-pyridin-1-yl)-2-phenylprop-1-enyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine is sourced from PubChem (CID 155306980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).