7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile

C46H31N5 — CID 171421843

IUPAC7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cnc5ccccc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C46H31N5/c1-46(2)40-21-29(27-47)17-19-38(40)39-20-18-32(26-41(39)46)34-23-35(37-22-33-15-9-10-16-42(33)48-28-37)25-36(24-34)45-50-43(30-11-5-3-6-12-30)49-44(51-45)31-13-7-4-8-14-31/h3-26,28H,1-2H3
InChIKeyZSDYXRABAZLMLS-UHFFFAOYSA-N
MW653.79 g/mol
LogP10.93
Rot. Bonds5

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

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 171421843) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID171421843
Molecular FormulaC46H31N5
Molecular Weight653.79 g/mol
Exact Mass653.26
IUPAC Name7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cnc5ccccc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C46H31N5/c1-46(2)40-21-29(27-47)17-19-38(40)39-20-18-32(26-41(39)46)34-23-35(37-22-33-15-9-10-16-42(33)48-28-37)25-36(24-34)45-50-43(30-11-5-3-6-12-30)49-44(51-45)31-13-7-4-8-14-31/h3-26,28H,1-2H3
InChIKeyZSDYXRABAZLMLS-UHFFFAOYSA-N
XLogP10.93
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-phenylquinazolin-2-yl)phenyl]fluorene-2-carbonitrile
CID 171421810
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421388
9,9-dimethyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421672
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile
CID 171422045
9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421888
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
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
7-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile;methane
CID 160828918
6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 162776047
9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 162775792
9,9-dimethyl-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile
CID 171421555
7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421733

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile (CID 171421843) is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cnc5ccccc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc21.
What is the InChIKey of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is ZSDYXRABAZLMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-46(2)40-21-29(27-47)17-19-38(40)39-20-18-32(26-41(39)46)34-23-35(37-22-33-15-9-10-16-42(33)48-28-37)25-36(24-34)45-50-43(30-11-5-3-6-12-30)49-44(51-45)31-13-7-4-8-14-31/h3-26,28H,1-2H3.
What are the key properties of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 653.79 g/mol, XLogP of 10.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 171421843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).