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7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile

C51H37N5 — CID 171421532

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccccn4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)n4)c3)cc21
InChIInChI=1S/C51H37N5/c1-50(2)42-15-9-8-14-38(42)40-22-19-34(29-45(40)50)48-54-47(32-12-6-5-7-13-32)55-49(56-48)37-26-35(25-36(27-37)46-16-10-11-23-53-46)33-18-21-41-39-20-17-31(30-52)24-43(39)51(3,4)44(41)28-33/h5-29H,1-4H3
InChIKeyZWQHOMSFJZNIEE-UHFFFAOYSA-N
MW719.89 g/mol
LogP12.09
Rot. Bonds5

About 7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile

7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 171421532) has the molecular formula C51H37N5 and a molecular weight of 719.89 g/mol. Its IUPAC name is 7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID171421532
Molecular FormulaC51H37N5
Molecular Weight719.89 g/mol
Exact Mass719.30
IUPAC Name7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccccn4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)n4)c3)cc21
InChIInChI=1S/C51H37N5/c1-50(2)42-15-9-8-14-38(42)40-22-19-34(29-45(40)50)48-54-47(32-12-6-5-7-13-32)55-49(56-48)37-26-35(25-36(27-37)46-16-10-11-23-53-46)33-18-21-41-39-20-17-31(30-52)24-43(39)51(3,4)44(41)28-33/h5-29H,1-4H3
InChIKeyZWQHOMSFJZNIEE-UHFFFAOYSA-N
XLogP12.09
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile (CID 171421532) is 7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccccn4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)n4)c3)cc21.
What is the InChIKey of 7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is ZWQHOMSFJZNIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N5/c1-50(2)42-15-9-8-14-38(42)40-22-19-34(29-45(40)50)48-54-47(32-12-6-5-7-13-32)55-49(56-48)37-26-35(25-36(27-37)46-16-10-11-23-53-46)33-18-21-41-39-20-17-31(30-52)24-43(39)51(3,4)44(41)28-33/h5-29H,1-4H3.
What are the key properties of 7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 719.89 g/mol, XLogP of 12.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 171421532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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