3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C51H32N4 — CID 165152126

IUPAC3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C51H32N4/c52-33-34-29-38(31-39(30-34)50-54-48(35-17-5-1-6-18-35)53-49(55-50)36-19-7-2-8-20-36)44-32-37-21-13-14-26-42(37)47-46(44)43-27-15-16-28-45(43)51(47,40-22-9-3-10-23-40)41-24-11-4-12-25-41/h1-32H
InChIKeyTZEBGPUFXRRGNR-UHFFFAOYSA-N
MW700.85 g/mol
LogP11.93
Rot. Bonds6

About 3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 165152126) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID165152126
Molecular FormulaC51H32N4
Molecular Weight700.85 g/mol
Exact Mass700.26
IUPAC Name3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C51H32N4/c52-33-34-29-38(31-39(30-34)50-54-48(35-17-5-1-6-18-35)53-49(55-50)36-19-7-2-8-20-36)44-32-37-21-13-14-26-42(37)47-46(44)43-27-15-16-28-45(43)51(47,40-22-9-3-10-23-40)41-24-11-4-12-25-41/h1-32H
InChIKeyTZEBGPUFXRRGNR-UHFFFAOYSA-N
XLogP11.93
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 165152200
2-(11,11-diphenylbenzo[a]fluoren-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 165152070
4-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-2,6-diphenylpyrimidine
CID 165152038
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-diphenylpyrimidine
CID 165152262
2-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 165152292
2-(3,5-diphenylphenyl)-4-phenyl-6-(4-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine
CID 165152132
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152062
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyridine
CID 165152143
4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile
CID 165152296
3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
CID 155765164
2-phenyl-4-(3-phenylphenyl)-6-spiro[benzo[a]fluorene-11,9'-fluorene]-6-yl-1,3,5-triazine
CID 165151929
4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 171588962

Frequently Asked Questions

What is the IUPAC name of 3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 165152126) is 3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is TZEBGPUFXRRGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c52-33-34-29-38(31-39(30-34)50-54-48(35-17-5-1-6-18-35)53-49(55-50)36-19-7-2-8-20-36)44-32-37-21-13-14-26-42(37)47-46(44)43-27-15-16-28-45(43)51(47,40-22-9-3-10-23-40)41-24-11-4-12-25-41/h1-32H.
What are the key properties of 3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 700.85 g/mol, XLogP of 11.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11,11-diphenylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 165152126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).