6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile

C55H38N4 — CID 162776047

IUPAC6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2ccc(-c3ccc(-c4cccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)cc3)cc2-c2ccc(C#N)cc21
InChIInChI=1S/C55H38N4/c1-55(2)50-31-29-46(34-49(50)48-30-16-36(35-56)32-51(48)55)42-19-17-41(18-20-42)45-14-9-15-47(33-45)54-58-52(43-25-21-39(22-26-43)37-10-5-3-6-11-37)57-53(59-54)44-27-23-40(24-28-44)38-12-7-4-8-13-38/h3-34H,1-2H3
InChIKeyBKSWSIBUUUCHBP-UHFFFAOYSA-N
MW754.94 g/mol
LogP13.72
Rot. Bonds7

About 6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile

6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 162776047) has the molecular formula C55H38N4 and a molecular weight of 754.94 g/mol. Its IUPAC name is 6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID162776047
Molecular FormulaC55H38N4
Molecular Weight754.94 g/mol
Exact Mass754.31
IUPAC Name6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2ccc(-c3ccc(-c4cccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)cc3)cc2-c2ccc(C#N)cc21
InChIInChI=1S/C55H38N4/c1-55(2)50-31-29-46(34-49(50)48-30-16-36(35-56)32-51(48)55)42-19-17-41(18-20-42)45-14-9-15-47(33-45)54-58-52(43-25-21-39(22-26-43)37-10-5-3-6-11-37)57-53(59-54)44-27-23-40(24-28-44)38-12-7-4-8-13-38/h3-34H,1-2H3
InChIKeyBKSWSIBUUUCHBP-UHFFFAOYSA-N
XLogP13.72
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.94
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 166796504
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-5-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-4-carbonitrile;9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile;7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 163578084
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 158233216
bis(2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine);2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 161026217
9,9-diphenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
CID 162776109
2-(9,9-dimethylfluoren-2-yl)-4-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine;2-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158946887
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile (CID 162776047) is 6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2ccc(-c3ccc(-c4cccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)cc3)cc2-c2ccc(C#N)cc21.
What is the InChIKey of 6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is BKSWSIBUUUCHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4/c1-55(2)50-31-29-46(34-49(50)48-30-16-36(35-56)32-51(48)55)42-19-17-41(18-20-42)45-14-9-15-47(33-45)54-58-52(43-25-21-39(22-26-43)37-10-5-3-6-11-37)57-53(59-54)44-27-23-40(24-28-44)38-12-7-4-8-13-38/h3-34H,1-2H3.
What are the key properties of 6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 754.94 g/mol, XLogP of 13.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 162776047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).