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

C57H38N6 — CID 171421810

IUPAC9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-phenylquinazolin-2-yl)phenyl]fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc(-c4nc(-c5ccccc5)c5ccccc5n4)c3)cc21
InChIInChI=1S/C57H38N6/c1-57(2)49-30-36(35-58)22-28-46(49)47-29-27-42(34-50(47)57)43-31-44(55-59-51-21-13-12-20-48(51)52(60-55)39-16-8-4-9-17-39)33-45(32-43)56-62-53(40-18-10-5-11-19-40)61-54(63-56)41-25-23-38(24-26-41)37-14-6-3-7-15-37/h3-34H,1-2H3
InChIKeyOHOUSCHYUMUWAP-UHFFFAOYSA-N
MW806.97 g/mol
LogP13.66
Rot. Bonds7

About 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

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 (PubChem CID 171421810) has the molecular formula C57H38N6 and a molecular weight of 806.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-phenylquinazolin-2-yl)phenyl]fluorene-2-carbonitrile
PubChem CID171421810
Molecular FormulaC57H38N6
Molecular Weight806.97 g/mol
Exact Mass806.32
IUPAC Name9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-phenylquinazolin-2-yl)phenyl]fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc(-c4nc(-c5ccccc5)c5ccccc5n4)c3)cc21
InChIInChI=1S/C57H38N6/c1-57(2)49-30-36(35-58)22-28-46(49)47-29-27-42(34-50(47)57)43-31-44(55-59-51-21-13-12-20-48(51)52(60-55)39-16-8-4-9-17-39)33-45(32-43)56-62-53(40-18-10-5-11-19-40)61-54(63-56)41-25-23-38(24-26-41)37-14-6-3-7-15-37/h3-34H,1-2H3
InChIKeyOHOUSCHYUMUWAP-UHFFFAOYSA-N
XLogP13.66
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.97
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421843
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-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421672
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-(3-phenylphenyl)quinazoline;2-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenylquinazoline
CID 167612820
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
7-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 162775744
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-[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc(-c4nc(-c5ccccc5)c5ccccc5n4)c3)cc21.
What is the InChIKey of 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?
The InChIKey is OHOUSCHYUMUWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N6/c1-57(2)49-30-36(35-58)22-28-46(49)47-29-27-42(34-50(47)57)43-31-44(55-59-51-21-13-12-20-48(51)52(60-55)39-16-8-4-9-17-39)33-45(32-43)56-62-53(40-18-10-5-11-19-40)61-54(63-56)41-25-23-38(24-26-41)37-14-6-3-7-15-37/h3-34H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 806.97 g/mol, XLogP of 13.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171421810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).