3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile

C56H36N6 — CID 137078762

IUPAC3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(C2=NC(c3ccc(-c4cccc5c(-c6ccc(-c7cc(-c8ccccc8)nc(-c8cccc(C#N)c8)n7)cc6)cccc45)cc3)=CC(c3ccccc3)N2)c1
InChIInChI=1S/C56H36N6/c57-35-37-11-7-17-45(31-37)55-59-51(41-13-3-1-4-14-41)33-53(61-55)43-27-23-39(24-28-43)47-19-9-22-50-48(20-10-21-49(47)50)40-25-29-44(30-26-40)54-34-52(42-15-5-2-6-16-42)60-56(62-54)46-18-8-12-38(32-46)36-58/h1-34,51H,(H,59,61)
InChIKeyCPTFFJJBDVMYCX-UHFFFAOYSA-N
MW792.95 g/mol
LogP12.84
Rot. Bonds8

About 3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile

3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile (PubChem CID 137078762) has the molecular formula C56H36N6 and a molecular weight of 792.95 g/mol. Its IUPAC name is 3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile
PubChem CID137078762
Molecular FormulaC56H36N6
Molecular Weight792.95 g/mol
Exact Mass792.30
IUPAC Name3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(C2=NC(c3ccc(-c4cccc5c(-c6ccc(-c7cc(-c8ccccc8)nc(-c8cccc(C#N)c8)n7)cc6)cccc45)cc3)=CC(c3ccccc3)N2)c1
InChIInChI=1S/C56H36N6/c57-35-37-11-7-17-45(31-37)55-59-51(41-13-3-1-4-14-41)33-53(61-55)43-27-23-39(24-28-43)47-19-9-22-50-48(20-10-21-49(47)50)40-25-29-44(30-26-40)54-34-52(42-15-5-2-6-16-42)60-56(62-54)46-18-8-12-38(32-46)36-58/h1-34,51H,(H,59,61)
InChIKeyCPTFFJJBDVMYCX-UHFFFAOYSA-N
XLogP12.84
TPSA97.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.95
LogP ≤ 512.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile
CID 165376222
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
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
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
3-(2,4-diphenylbenzo[h]quinolin-6-yl)benzonitrile
CID 70959604
3-[3-[4-phenyl-6-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174364340
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine
CID 170410128
3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995915

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile (CID 137078762) is 3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile is N#Cc1cccc(C2=NC(c3ccc(-c4cccc5c(-c6ccc(-c7cc(-c8ccccc8)nc(-c8cccc(C#N)c8)n7)cc6)cccc45)cc3)=CC(c3ccccc3)N2)c1.
What is the InChIKey of 3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile?
The InChIKey is CPTFFJJBDVMYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N6/c57-35-37-11-7-17-45(31-37)55-59-51(41-13-3-1-4-14-41)33-53(61-55)43-27-23-39(24-28-43)47-19-9-22-50-48(20-10-21-49(47)50)40-25-29-44(30-26-40)54-34-52(42-15-5-2-6-16-42)60-56(62-54)46-18-8-12-38(32-46)36-58/h1-34,51H,(H,59,61).
What are the key properties of 3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile?
3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile has a molecular weight of 792.95 g/mol, XLogP of 12.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 137078762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).