4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile

C49H29N5 — CID 165376421

IUPAC4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4c(ccc(-c5cc(-c6ccc(-c7ccccn7)cc6)nc(-c6ccc(-c7ccccn7)cc6)n5)c24)-c2ccccc2-3)cc1
InChIInChI=1S/C49H29N5/c50-30-31-11-13-32(14-12-31)37-23-24-40-38-7-1-2-8-39(38)41-25-26-42(47(37)48(40)41)46-29-45(35-17-15-33(16-18-35)43-9-3-5-27-51-43)53-49(54-46)36-21-19-34(20-22-36)44-10-4-6-28-52-44/h1-29H
InChIKeyLWOBGIHRNPRUFX-UHFFFAOYSA-N
MW687.81 g/mol
LogP11.94
Rot. Bonds6

About 4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile

4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile (PubChem CID 165376421) has the molecular formula C49H29N5 and a molecular weight of 687.81 g/mol. Its IUPAC name is 4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile
PubChem CID165376421
Molecular FormulaC49H29N5
Molecular Weight687.81 g/mol
Exact Mass687.24
IUPAC Name4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4c(ccc(-c5cc(-c6ccc(-c7ccccn7)cc6)nc(-c6ccc(-c7ccccn7)cc6)n5)c24)-c2ccccc2-3)cc1
InChIInChI=1S/C49H29N5/c50-30-31-11-13-32(14-12-31)37-23-24-40-38-7-1-2-8-39(38)41-25-26-42(47(37)48(40)41)46-29-45(35-17-15-33(16-18-35)43-9-3-5-27-51-43)53-49(54-46)36-21-19-34(20-22-36)44-10-4-6-28-52-44/h1-29H
InChIKeyLWOBGIHRNPRUFX-UHFFFAOYSA-N
XLogP11.94
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.81
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
CID 165376428
4-[4-(4-pyridin-2-ylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidin-2-yl]benzonitrile
CID 130268345
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376192
4-[6-(4-pyridin-2-ylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidin-4-yl]benzonitrile
CID 130268414
3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile
CID 165376222
4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376143
4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376337
4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile
CID 165376437
4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 156575664
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile?
The IUPAC name of 4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile (CID 165376421) is 4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4c(ccc(-c5cc(-c6ccc(-c7ccccn7)cc6)nc(-c6ccc(-c7ccccn7)cc6)n5)c24)-c2ccccc2-3)cc1.
What is the InChIKey of 4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile?
The InChIKey is LWOBGIHRNPRUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5/c50-30-31-11-13-32(14-12-31)37-23-24-40-38-7-1-2-8-39(38)41-25-26-42(47(37)48(40)41)46-29-45(35-17-15-33(16-18-35)43-9-3-5-27-51-43)53-49(54-46)36-21-19-34(20-22-36)44-10-4-6-28-52-44/h1-29H.
What are the key properties of 4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile?
4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile has a molecular weight of 687.81 g/mol, XLogP of 11.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile is sourced from PubChem (CID 165376421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).