3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile

C47H29N5 — CID 169296952

IUPAC3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cccc(-c3ccc(-c4ccc5ccccc5c4)nn3)c2)cc(-c2cccc(-c3ccc(-c4ccc5ccccc5c4)nn3)c2)c1
InChIInChI=1S/C47H29N5/c48-30-31-23-42(36-11-5-13-38(27-36)44-19-21-46(51-49-44)40-17-15-32-7-1-3-9-34(32)25-40)29-43(24-31)37-12-6-14-39(28-37)45-20-22-47(52-50-45)41-18-16-33-8-2-4-10-35(33)26-41/h1-29H
InChIKeyJRFHJZAPBMKUCS-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.45
Rot. Bonds6

About 3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile

3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile (PubChem CID 169296952) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile
PubChem CID169296952
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cccc(-c3ccc(-c4ccc5ccccc5c4)nn3)c2)cc(-c2cccc(-c3ccc(-c4ccc5ccccc5c4)nn3)c2)c1
InChIInChI=1S/C47H29N5/c48-30-31-23-42(36-11-5-13-38(27-36)44-19-21-46(51-49-44)40-17-15-32-7-1-3-9-34(32)25-40)29-43(24-31)37-12-6-14-39(28-37)45-20-22-47(52-50-45)41-18-16-33-8-2-4-10-35(33)26-41/h1-29H
InChIKeyJRFHJZAPBMKUCS-UHFFFAOYSA-N
XLogP11.45
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzonitrile
CID 89026906
6-naphthalen-2-ylpyridine-3-carbonitrile
CID 10537434
2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 59010493
2-naphthalen-2-yl-9-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 59010381
3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile
CID 90393137
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 154613695
benzo[f]azulene
CID 13065869
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-methylnaphthalen-1-yl]-5-naphthalen-2-ylbenzonitrile;ethane
CID 145448508
2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 163413584
3-[3-(2-naphthalen-2-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
CID 140922166
4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
CID 134317916
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile (CID 169296952) is 3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile is N#Cc1cc(-c2cccc(-c3ccc(-c4ccc5ccccc5c4)nn3)c2)cc(-c2cccc(-c3ccc(-c4ccc5ccccc5c4)nn3)c2)c1.
What is the InChIKey of 3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile?
The InChIKey is JRFHJZAPBMKUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c48-30-31-23-42(36-11-5-13-38(27-36)44-19-21-46(51-49-44)40-17-15-32-7-1-3-9-34(32)25-40)29-43(24-31)37-12-6-14-39(28-37)45-20-22-47(52-50-45)41-18-16-33-8-2-4-10-35(33)26-41/h1-29H.
What are the key properties of 3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile?
3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile has a molecular weight of 663.78 g/mol, XLogP of 11.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-(6-naphthalen-2-ylpyridazin-3-yl)phenyl]benzonitrile is sourced from PubChem (CID 169296952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).