4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile

C53H34N4 — CID 146367825

IUPAC4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(cc2-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
InChIInChI=1S/C53H34N4/c54-35-36-28-30-37(31-29-36)45-33-47-44-26-13-14-27-48(44)53(42-22-9-3-10-23-42,43-24-11-4-12-25-43)49(47)34-46(45)40-20-15-21-41(32-40)52-56-50(38-16-5-1-6-17-38)55-51(57-52)39-18-7-2-8-19-39/h1-34H
InChIKeyXQEVHONIVNBMCJ-UHFFFAOYSA-N
MW726.88 g/mol
LogP12.44
Rot. Bonds7

About 4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile

4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile (PubChem CID 146367825) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile
PubChem CID146367825
Molecular FormulaC53H34N4
Molecular Weight726.88 g/mol
Exact Mass726.28
IUPAC Name4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(cc2-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
InChIInChI=1S/C53H34N4/c54-35-36-28-30-37(31-29-36)45-33-47-44-26-13-14-27-48(44)53(42-22-9-3-10-23-42,43-24-11-4-12-25-43)49(47)34-46(45)40-20-15-21-41(32-40)52-56-50(38-16-5-1-6-17-38)55-51(57-52)39-18-7-2-8-19-39/h1-34H
InChIKeyXQEVHONIVNBMCJ-UHFFFAOYSA-N
XLogP12.44
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile with MolForge

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Related Compounds

4-[9,9-diphenyl-3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]fluoren-2-yl]benzonitrile;4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile;4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]benzonitrile
CID 159116328
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
CID 137413695
4-[4-phenyl-6-[3-[4-(3'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[4-(3'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(3'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 160984017
2,4-diphenyl-6-[3-[3-(3,9,9-triphenylfluoren-2-yl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[3-[3-(3,9,9-triphenylfluoren-2-yl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(3,9,9-triphenylfluoren-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 159302076
2,4-diphenyl-6-[4-(2,9,9-triphenylfluoren-3-yl)phenyl]-1,3,5-triazine
CID 137413879
2-[3-(2,6-diphenylpyrimidin-4-yl)-9,9-diphenylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-[2-(2,6-diphenylpyrimidin-4-yl)-9,9-diphenylfluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[2-(2,6-diphenylpyrimidin-4-yl)-9,9-diphenylfluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 162099195
4-[4-(4-cyanophenyl)-6-[3-(9-phenyl-9-pyridin-4-ylfluoren-3-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 142384908
2-[3-(2-naphthalen-2-yl-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 137413712
9,9-diphenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
CID 162776109
4-[3-[3-[9,9-diphenyl-3-(4-phenylphenyl)fluoren-2-yl]phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-diphenyl-2-[3-[3-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine
CID 160668603
2-[4-[2-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146367748
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 139522997

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile?
The IUPAC name of 4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile (CID 146367825) is 4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile is N#Cc1ccc(-c2cc3c(cc2-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.
What is the InChIKey of 4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile?
The InChIKey is XQEVHONIVNBMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c54-35-36-28-30-37(31-29-36)45-33-47-44-26-13-14-27-48(44)53(42-22-9-3-10-23-42,43-24-11-4-12-25-43)49(47)34-46(45)40-20-15-21-41(32-40)52-56-50(38-16-5-1-6-17-38)55-51(57-52)39-18-7-2-8-19-39/h1-34H.
What are the key properties of 4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile?
4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile has a molecular weight of 726.88 g/mol, XLogP of 12.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile is sourced from PubChem (CID 146367825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).