3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

C45H29N3 — CID 134317940

IUPAC3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)cc2)c1
InChIInChI=1S/C45H29N3/c46-30-31-10-9-15-38(28-31)32-18-20-33(21-19-32)39-26-27-40(42-17-8-7-16-41(39)42)34-22-24-36(25-23-34)44-29-43(35-11-3-1-4-12-35)47-45(48-44)37-13-5-2-6-14-37/h1-29H
InChIKeyACQFWJUOBYKCJT-UHFFFAOYSA-N
MW611.75 g/mol
LogP11.50
Rot. Bonds6

About 3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 134317940) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
PubChem CID134317940
Molecular FormulaC45H29N3
Molecular Weight611.75 g/mol
Exact Mass611.24
IUPAC Name3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)cc2)c1
InChIInChI=1S/C45H29N3/c46-30-31-10-9-15-38(28-31)32-18-20-33(21-19-32)39-26-27-40(42-17-8-7-16-41(39)42)34-22-24-36(25-23-34)44-29-43(35-11-3-1-4-12-35)47-45(48-44)37-13-5-2-6-14-37/h1-29H
InChIKeyACQFWJUOBYKCJT-UHFFFAOYSA-N
XLogP11.50
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[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
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 147225873
3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile
CID 165376222
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
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
3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile
CID 153354912
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 142487935

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (CID 134317940) is 3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)cc2)c1.
What is the InChIKey of 3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
The InChIKey is ACQFWJUOBYKCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c46-30-31-10-9-15-38(28-31)32-18-20-33(21-19-32)39-26-27-40(42-17-8-7-16-41(39)42)34-22-24-36(25-23-34)44-29-43(35-11-3-1-4-12-35)47-45(48-44)37-13-5-2-6-14-37/h1-29H.
What are the key properties of 3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 611.75 g/mol, XLogP of 11.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 134317940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).