4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile

C49H31N — CID 139394624

IUPAC4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccc(-c5cccc(-c6ccc(-c7ccccc7)cc6-c6ccccc6)c5)cc4c4ccccc4c3c2)cc1
InChIInChI=1S/C49H31N/c50-32-33-18-20-35(21-19-33)39-23-26-45-46-27-24-40(31-49(46)44-17-8-7-16-43(44)48(45)30-39)37-14-9-15-41(28-37)42-25-22-38(34-10-3-1-4-11-34)29-47(42)36-12-5-2-6-13-36/h1-31H
InChIKeyADCAZYVMYVVPPE-UHFFFAOYSA-N
MW633.79 g/mol
LogP13.35
Rot. Bonds5

About 4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile

4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile (PubChem CID 139394624) has the molecular formula C49H31N and a molecular weight of 633.79 g/mol. Its IUPAC name is 4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile
PubChem CID139394624
Molecular FormulaC49H31N
Molecular Weight633.79 g/mol
Exact Mass633.25
IUPAC Name4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccc(-c5cccc(-c6ccc(-c7ccccc7)cc6-c6ccccc6)c5)cc4c4ccccc4c3c2)cc1
InChIInChI=1S/C49H31N/c50-32-33-18-20-35(21-19-33)39-23-26-45-46-27-24-40(31-49(46)44-17-8-7-16-43(44)48(45)30-39)37-14-9-15-41(28-37)42-25-22-38(34-10-3-1-4-11-34)29-47(42)36-12-5-2-6-13-36/h1-31H
InChIKeyADCAZYVMYVVPPE-UHFFFAOYSA-N
XLogP13.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
CID 89036157
4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
CID 148995684
4-[12-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057075
4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057072
2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501319
3-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 165013050
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile
CID 146354226
3-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 146354841
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile?
The IUPAC name of 4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile (CID 139394624) is 4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile.
What is the SMILES notation for 4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile?
The canonical SMILES for 4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4ccc(-c5cccc(-c6ccc(-c7ccccc7)cc6-c6ccccc6)c5)cc4c4ccccc4c3c2)cc1.
What is the InChIKey of 4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile?
The InChIKey is ADCAZYVMYVVPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N/c50-32-33-18-20-35(21-19-33)39-23-26-45-46-27-24-40(31-49(46)44-17-8-7-16-43(44)48(45)30-39)37-14-9-15-41(28-37)42-25-22-38(34-10-3-1-4-11-34)29-47(42)36-12-5-2-6-13-36/h1-31H.
What are the key properties of 4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile?
4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile has a molecular weight of 633.79 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile is sourced from PubChem (CID 139394624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).