4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile

C53H31N5 — CID 165376437

IUPAC4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c5c(ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7ccccc67)c35)-c3ccccc3-4)cn2)cc1
InChIInChI=1S/C53H31N5/c54-31-33-19-21-34(22-20-33)48-30-23-37(32-55-48)38-24-26-44-40-16-8-9-17-41(40)45-27-28-46(49(38)50(44)45)43-25-29-47(42-18-10-7-15-39(42)43)53-57-51(35-11-3-1-4-12-35)56-52(58-53)36-13-5-2-6-14-36/h1-30,32H
InChIKeyIWHAFAPPBGBMRY-UHFFFAOYSA-N
MW737.87 g/mol
LogP13.09
Rot. Bonds6

About 4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile

4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile (PubChem CID 165376437) has the molecular formula C53H31N5 and a molecular weight of 737.87 g/mol. Its IUPAC name is 4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile
PubChem CID165376437
Molecular FormulaC53H31N5
Molecular Weight737.87 g/mol
Exact Mass737.26
IUPAC Name4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c5c(ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7ccccc67)c35)-c3ccccc3-4)cn2)cc1
InChIInChI=1S/C53H31N5/c54-31-33-19-21-34(22-20-33)48-30-23-37(32-55-48)38-24-26-44-40-16-8-9-17-41(40)45-27-28-46(49(38)50(44)45)43-25-29-47(42-18-10-7-15-39(42)43)53-57-51(35-11-3-1-4-12-35)56-52(58-53)36-13-5-2-6-14-36/h1-30,32H
InChIKeyIWHAFAPPBGBMRY-UHFFFAOYSA-N
XLogP13.09
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.87
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 138750094
4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
CID 165376428
4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376116
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376420
4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376050
4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376445
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376192
4-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]fluoranthen-3-yl]benzonitrile
CID 165376402
7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-2-carbonitrile
CID 165376100
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile
CID 165376421
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile (CID 165376437) is 4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c5c(ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7ccccc67)c35)-c3ccccc3-4)cn2)cc1.
What is the InChIKey of 4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile?
The InChIKey is IWHAFAPPBGBMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5/c54-31-33-19-21-34(22-20-33)48-30-23-37(32-55-48)38-24-26-44-40-16-8-9-17-41(40)45-27-28-46(49(38)50(44)45)43-25-29-47(42-18-10-7-15-39(42)43)53-57-51(35-11-3-1-4-12-35)56-52(58-53)36-13-5-2-6-14-36/h1-30,32H.
What are the key properties of 4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile?
4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile has a molecular weight of 737.87 g/mol, XLogP of 13.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 165376437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).