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

C45H27N3 — CID 165376222

IUPAC3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c4c(ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c24)-c2ccccc2-3)c1
InChIInChI=1S/C45H27N3/c46-28-29-10-9-15-34(26-29)36-23-25-40-38-17-8-7-16-37(38)39-24-22-35(43(36)44(39)40)30-18-20-33(21-19-30)45-47-41(31-11-3-1-4-12-31)27-42(48-45)32-13-5-2-6-14-32/h1-27H
InChIKeyGHRYQPJDLJOFSI-UHFFFAOYSA-N
MW609.73 g/mol
LogP11.48
Rot. Bonds5

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

3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile (PubChem CID 165376222) has the molecular formula C45H27N3 and a molecular weight of 609.73 g/mol. Its IUPAC name is 3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile
PubChem CID165376222
Molecular FormulaC45H27N3
Molecular Weight609.73 g/mol
Exact Mass609.22
IUPAC Name3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c4c(ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c24)-c2ccccc2-3)c1
InChIInChI=1S/C45H27N3/c46-28-29-10-9-15-34(26-29)36-23-25-40-38-17-8-7-16-37(38)39-24-22-35(43(36)44(39)40)30-18-20-33(21-19-30)45-47-41(31-11-3-1-4-12-31)27-42(48-45)32-13-5-2-6-14-32/h1-27H
InChIKeyGHRYQPJDLJOFSI-UHFFFAOYSA-N
XLogP11.48
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376192
4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376116
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376420
3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile
CID 165376062
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-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-2-carbonitrile
CID 165376100
3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314601
3-[3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
CID 174314608
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376337

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile?
The IUPAC name of 3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile (CID 165376222) is 3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile?
The canonical SMILES for 3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4c(ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c24)-c2ccccc2-3)c1.
What is the InChIKey of 3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile?
The InChIKey is GHRYQPJDLJOFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3/c46-28-29-10-9-15-34(26-29)36-23-25-40-38-17-8-7-16-37(38)39-24-22-35(43(36)44(39)40)30-18-20-33(21-19-30)45-47-41(31-11-3-1-4-12-31)27-42(48-45)32-13-5-2-6-14-32/h1-27H.
What are the key properties of 3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile?
3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile has a molecular weight of 609.73 g/mol, XLogP of 11.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile is sourced from PubChem (CID 165376222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).