2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine

C57H38N4 — CID 130264881

IUPAC2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)nc(-c5cccc(-c6cccnc6)c5)n4)cc3)cc21
InChIInChI=1S/C57H38N4/c1-57(2)50-14-4-3-13-47(50)48-29-27-43(33-51(48)57)35-15-21-40(22-16-35)54-59-55(61-56(60-54)44-11-6-10-42(32-44)45-12-7-31-58-34-45)41-23-17-36(18-24-41)46-28-25-39-20-19-37-8-5-9-38-26-30-49(46)53(39)52(37)38/h3-34H,1-2H3
InChIKeyYWPYBVXVLMJXBW-UHFFFAOYSA-N
MW778.96 g/mol
LogP14.47
Rot. Bonds6

About 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine

2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine (PubChem CID 130264881) has the molecular formula C57H38N4 and a molecular weight of 778.96 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
PubChem CID130264881
Molecular FormulaC57H38N4
Molecular Weight778.96 g/mol
Exact Mass778.31
IUPAC Name2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)nc(-c5cccc(-c6cccnc6)c5)n4)cc3)cc21
InChIInChI=1S/C57H38N4/c1-57(2)50-14-4-3-13-47(50)48-29-27-43(33-51(48)57)35-15-21-40(22-16-35)54-59-55(61-56(60-54)44-11-6-10-42(32-44)45-12-7-31-58-34-45)41-23-17-36(18-24-41)46-28-25-39-20-19-37-8-5-9-38-26-30-49(46)53(39)52(37)38/h3-34H,1-2H3
InChIKeyYWPYBVXVLMJXBW-UHFFFAOYSA-N
XLogP14.47
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130264408
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263667
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264348
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146632536
4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263065
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632435
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263014
2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 171761031
2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4-(3-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazine
CID 146632523
2-(11,11-dimethylbenzo[a]fluoren-9-yl)-4-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146632852
2-(9,9-dimethylfluoren-2-yl)-4-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine;2-(9,9-diphenylfluoren-2-yl)-4-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine;2-(3-phenylphenyl)-4-(4-pyridin-3-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 159513755
7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline
CID 169294598

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine (CID 130264881) is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)nc(-c5cccc(-c6cccnc6)c5)n4)cc3)cc21.
What is the InChIKey of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine?
The InChIKey is YWPYBVXVLMJXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4/c1-57(2)50-14-4-3-13-47(50)48-29-27-43(33-51(48)57)35-15-21-40(22-16-35)54-59-55(61-56(60-54)44-11-6-10-42(32-44)45-12-7-31-58-34-45)41-23-17-36(18-24-41)46-28-25-39-20-19-37-8-5-9-38-26-30-49(46)53(39)52(37)38/h3-34H,1-2H3.
What are the key properties of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine?
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine has a molecular weight of 778.96 g/mol, XLogP of 14.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 130264881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).