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

C53H34N4 — CID 137413695

IUPAC4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc4c(cc3-c3nc(-c5ccccc5)nc(-c5ccccc5)n3)-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C53H34N4/c54-35-36-25-27-37(28-26-36)38-29-31-39(32-30-38)45-34-49-46(44-23-13-14-24-48(44)53(49,42-19-9-3-10-20-42)43-21-11-4-12-22-43)33-47(45)52-56-50(40-15-5-1-6-16-40)55-51(57-52)41-17-7-2-8-18-41/h1-34H
InChIKeyRXQSAQFPXGKZFU-UHFFFAOYSA-N
MW726.88 g/mol
LogP12.44
Rot. Bonds7

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

4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile (PubChem CID 137413695) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
PubChem CID137413695
Molecular FormulaC53H34N4
Molecular Weight726.88 g/mol
Exact Mass726.28
IUPAC Name4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc4c(cc3-c3nc(-c5ccccc5)nc(-c5ccccc5)n3)-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C53H34N4/c54-35-36-25-27-37(28-26-36)38-29-31-39(32-30-38)45-34-49-46(44-23-13-14-24-48(44)53(49,42-19-9-3-10-20-42)43-21-11-4-12-22-43)33-47(45)52-56-50(40-15-5-1-6-16-40)55-51(57-52)41-17-7-2-8-18-41/h1-34H
InChIKeyRXQSAQFPXGKZFU-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

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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-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile
CID 146367825
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-[4-(2,9,9-triphenylfluoren-3-yl)phenyl]-1,3,5-triazine
CID 137413879
2-[4-[2-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146367748
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 139476228
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 139522997
2,4-diphenyl-6-[4-(2,9,9-triphenylfluoren-3-yl)phenyl]pyrimidine
CID 137413883
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-[2-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 146367918
7-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 162776206
9,9-diphenyl-7-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 158885257

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile (CID 137413695) is 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc4c(cc3-c3nc(-c5ccccc5)nc(-c5ccccc5)n3)-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile?
The InChIKey is RXQSAQFPXGKZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c54-35-36-25-27-37(28-26-36)38-29-31-39(32-30-38)45-34-49-46(44-23-13-14-24-48(44)53(49,42-19-9-3-10-20-42)43-21-11-4-12-22-43)33-47(45)52-56-50(40-15-5-1-6-16-40)55-51(57-52)41-17-7-2-8-18-41/h1-34H.
What are the key properties of 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile?
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]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-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 137413695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).