5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile

C52H33N3 — CID 162775821

IUPAC5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile
SMILESN#Cc1cccc2c1-c1c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)cc3)cccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H33N3/c53-34-39-19-13-27-45-49(39)50-43(25-14-28-46(50)52(45,40-20-6-2-7-21-40)41-22-8-3-9-23-41)36-29-31-38(32-30-36)48-33-47(37-16-4-1-5-17-37)54-51(55-48)44-26-12-18-35-15-10-11-24-42(35)44/h1-33H
InChIKeyQPIGGZVMYBZPOX-UHFFFAOYSA-N
MW699.86 g/mol
LogP12.53
Rot. Bonds6

About 5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile

5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile (PubChem CID 162775821) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile
PubChem CID162775821
Molecular FormulaC52H33N3
Molecular Weight699.86 g/mol
Exact Mass699.27
IUPAC Name5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile
SMILESN#Cc1cccc2c1-c1c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)cc3)cccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H33N3/c53-34-39-19-13-27-45-49(39)50-43(25-14-28-46(50)52(45,40-20-6-2-7-21-40)41-22-8-3-9-23-41)36-29-31-38(32-30-36)48-33-47(37-16-4-1-5-17-37)54-51(55-48)44-26-12-18-35-15-10-11-24-42(35)44/h1-33H
InChIKeyQPIGGZVMYBZPOX-UHFFFAOYSA-N
XLogP12.53
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(7,7-diphenylbenzo[c]fluoren-11-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 168778962
2-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 168777315
5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 162775862
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile
CID 162776368
2-[4-(7,7-diphenylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 168779212
4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168776798
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168776711
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779478
9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile
CID 162775917
4-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 168778980
4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-2-naphthalen-1-yl-6-naphthalen-2-ylpyrimidine
CID 168777945
2-[4-(7,7-diphenylbenzo[g]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 168777450

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile?
The IUPAC name of 5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile (CID 162775821) is 5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile.
What is the SMILES notation for 5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile?
The canonical SMILES for 5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile is N#Cc1cccc2c1-c1c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)cc3)cccc1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile?
The InChIKey is QPIGGZVMYBZPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c53-34-39-19-13-27-45-49(39)50-43(25-14-28-46(50)52(45,40-20-6-2-7-21-40)41-22-8-3-9-23-41)36-29-31-38(32-30-36)48-33-47(37-16-4-1-5-17-37)54-51(55-48)44-26-12-18-35-15-10-11-24-42(35)44/h1-33H.
What are the key properties of 5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile?
5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile has a molecular weight of 699.86 g/mol, XLogP of 12.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile is sourced from PubChem (CID 162775821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).