2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

C45H32N4 — CID 146647308

IUPAC2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
SMILESCN1C(c2ccccc2)=NC(c2ccccc2)=NC1c1ccc(-c2ccc(-c3ccc(-c4ccccc4C#N)cc3)c3ccccc23)cc1
InChIInChI=1S/C45H32N4/c1-49-44(35-14-6-3-7-15-35)47-43(34-12-4-2-5-13-34)48-45(49)36-26-24-33(25-27-36)40-29-28-39(41-18-10-11-19-42(40)41)32-22-20-31(21-23-32)38-17-9-8-16-37(38)30-46/h2-29,45H,1H3
InChIKeyNYKUNUAXGZFUNI-UHFFFAOYSA-N
MW628.78 g/mol
LogP10.55
Rot. Bonds6

About 2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 146647308) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
PubChem CID146647308
Molecular FormulaC45H32N4
Molecular Weight628.78 g/mol
Exact Mass628.26
IUPAC Name2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
SMILESCN1C(c2ccccc2)=NC(c2ccccc2)=NC1c1ccc(-c2ccc(-c3ccc(-c4ccccc4C#N)cc3)c3ccccc23)cc1
InChIInChI=1S/C45H32N4/c1-49-44(35-14-6-3-7-15-35)47-43(34-12-4-2-5-13-34)48-45(49)36-26-24-33(25-27-36)40-29-28-39(41-18-10-11-19-42(40)41)32-22-20-31(21-23-32)38-17-9-8-16-37(38)30-46/h2-29,45H,1H3
InChIKeyNYKUNUAXGZFUNI-UHFFFAOYSA-N
XLogP10.55
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-2-(3-phenylphenyl)-2H-1,3,5-triazin-4-yl]benzonitrile
CID 163672224
2-[3-[4-[3-(2,4-diphenyl-2H-1,3-diazet-1-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 146647280
7,7-dimethyl-5-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole
CID 163832485
3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 142425096
3-[9-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118004609
2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134320671
2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile
CID 155442951
2-(N-(4-fluoranthen-3-ylphenyl)anilino)benzonitrile
CID 118410708
2,4,6-triphenyl-2H-1,3,5-triazin-1-amine
CID 151330354
7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
CID 138750088
4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile
CID 165376112
2-methoxy-3-phenylbenzonitrile
CID 91276072

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (CID 146647308) is 2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is CN1C(c2ccccc2)=NC(c2ccccc2)=NC1c1ccc(-c2ccc(-c3ccc(-c4ccccc4C#N)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
The InChIKey is NYKUNUAXGZFUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c1-49-44(35-14-6-3-7-15-35)47-43(34-12-4-2-5-13-34)48-45(49)36-26-24-33(25-27-36)40-29-28-39(41-18-10-11-19-42(40)41)32-22-20-31(21-23-32)38-17-9-8-16-37(38)30-46/h2-29,45H,1H3.
What are the key properties of 2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 628.78 g/mol, XLogP of 10.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 146647308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).