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

C53H34N4 — CID 155765164

IUPAC3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C53H34N4/c54-35-36-16-15-21-41(34-36)48-44(32-33-47-49(48)45-26-13-14-27-46(45)53(47,42-22-9-3-10-23-42)43-24-11-4-12-25-43)37-28-30-40(31-29-37)52-56-50(38-17-5-1-6-18-38)55-51(57-52)39-19-7-2-8-20-39/h1-34H
InChIKeyAZQCDSMTPAIMEF-UHFFFAOYSA-N
MW726.88 g/mol
LogP12.44
Rot. Bonds7

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

3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile (PubChem CID 155765164) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
PubChem CID155765164
Molecular FormulaC53H34N4
Molecular Weight726.88 g/mol
Exact Mass726.28
IUPAC Name3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C53H34N4/c54-35-36-16-15-21-41(34-36)48-44(32-33-47-49(48)45-26-13-14-27-46(45)53(47,42-22-9-3-10-23-42)43-24-11-4-12-25-43)37-28-30-40(31-29-37)52-56-50(38-17-5-1-6-18-38)55-51(57-52)39-19-7-2-8-20-39/h1-34H
InChIKeyAZQCDSMTPAIMEF-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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
CID 155765165
2-[4-[3-(4-methylphenyl)-9,9-diphenylfluoren-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155765168
3-[4-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;2-[4-[4-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile;4-[4-[4-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 158844714
3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146539072
2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4-[4-[4-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146221100
4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 171588962
3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 138576048
3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146538977
9,9-diphenyl-7-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-4-carbonitrile
CID 166796555
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155765178
9,9-diphenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
CID 162776109
3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 165152126

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile?
The IUPAC name of 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile (CID 155765164) is 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile.
What is the SMILES notation for 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile?
The canonical SMILES for 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile is N#Cc1cccc(-c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile?
The InChIKey is AZQCDSMTPAIMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c54-35-36-16-15-21-41(34-36)48-44(32-33-47-49(48)45-26-13-14-27-46(45)53(47,42-22-9-3-10-23-42)43-24-11-4-12-25-43)37-28-30-40(31-29-37)52-56-50(38-17-5-1-6-18-38)55-51(57-52)39-19-7-2-8-20-39/h1-34H.
What are the key properties of 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile?
3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-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 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile is sourced from PubChem (CID 155765164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).