2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile

C44H26N6 — CID 122448036

IUPAC2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccccc2)nc(-c2cccc3c(-c4nc(-c5ccccc5)cc(-c5ccccc5C#N)n4)cccc23)n1
InChIInChI=1S/C44H26N6/c45-27-31-17-7-9-19-33(31)41-25-39(29-13-3-1-4-14-29)47-43(49-41)37-23-11-22-36-35(37)21-12-24-38(36)44-48-40(30-15-5-2-6-16-30)26-42(50-44)34-20-10-8-18-32(34)28-46/h1-26H
InChIKeyKPPQQCVRSSAWBE-UHFFFAOYSA-N
MW638.73 g/mol
LogP10.17
Rot. Bonds6

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

2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 122448036) has the molecular formula C44H26N6 and a molecular weight of 638.73 g/mol. Its IUPAC name is 2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
PubChem CID122448036
Molecular FormulaC44H26N6
Molecular Weight638.73 g/mol
Exact Mass638.22
IUPAC Name2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccccc2)nc(-c2cccc3c(-c4nc(-c5ccccc5)cc(-c5ccccc5C#N)n4)cccc23)n1
InChIInChI=1S/C44H26N6/c45-27-31-17-7-9-19-33(31)41-25-39(29-13-3-1-4-14-29)47-43(49-41)37-23-11-22-36-35(37)21-12-24-38(36)44-48-40(30-15-5-2-6-16-30)26-42(50-44)34-20-10-8-18-32(34)28-46/h1-26H
InChIKeyKPPQQCVRSSAWBE-UHFFFAOYSA-N
XLogP10.17
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile
CID 168836971
5-[3-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]quinoxalin-2-yl]naphthalene-1-carbonitrile
CID 147840733
2-(2,6-diphenylbenzo[h]quinolin-4-yl)benzonitrile
CID 70958757
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
2-[3,5-bis[5-(6-phenylpyridazin-3-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 170215173
4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252
5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile
CID 162775821
4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile
CID 153355009
2-naphthalen-1-yl-4-(3-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465785
4-(3-iodophenyl)-2-naphthalen-1-yl-6-phenylpyrimidine
CID 135215553
2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314829

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile (CID 122448036) is 2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile is N#Cc1ccccc1-c1cc(-c2ccccc2)nc(-c2cccc3c(-c4nc(-c5ccccc5)cc(-c5ccccc5C#N)n4)cccc23)n1.
What is the InChIKey of 2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile?
The InChIKey is KPPQQCVRSSAWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6/c45-27-31-17-7-9-19-33(31)41-25-39(29-13-3-1-4-14-29)47-43(49-41)37-23-11-22-36-35(37)21-12-24-38(36)44-48-40(30-15-5-2-6-16-30)26-42(50-44)34-20-10-8-18-32(34)28-46/h1-26H.
What are the key properties of 2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile?
2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 638.73 g/mol, XLogP of 10.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 122448036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).