6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile

C54H33N3S — CID 146362493

IUPAC6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)ccc1C21c2ccccc2Sc2ccccc21
InChIInChI=1S/C54H33N3S/c55-34-35-25-27-45-43(29-35)44-32-41(26-28-46(44)54(45)47-21-7-9-23-51(47)58-52-24-10-8-22-48(52)54)39-18-11-17-38(30-39)40-19-12-20-42(31-40)53-56-49(36-13-3-1-4-14-36)33-50(57-53)37-15-5-2-6-16-37/h1-33H
InChIKeyFLZQGJRQUDGDAW-UHFFFAOYSA-N
MW755.95 g/mol
LogP13.51
Rot. Bonds5

About 6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile

6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile (PubChem CID 146362493) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile
PubChem CID146362493
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)ccc1C21c2ccccc2Sc2ccccc21
InChIInChI=1S/C54H33N3S/c55-34-35-25-27-45-43(29-35)44-32-41(26-28-46(44)54(45)47-21-7-9-23-51(47)58-52-24-10-8-22-48(52)54)39-18-11-17-38(30-39)40-19-12-20-42(31-40)53-56-49(36-13-3-1-4-14-36)33-50(57-53)37-15-5-2-6-16-37/h1-33H
InChIKeyFLZQGJRQUDGDAW-UHFFFAOYSA-N
XLogP13.51
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile
CID 146362836
6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile
CID 153452261
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-carbonitrile
CID 146362194
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
CID 146184527
CID 146184527
4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362830
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 146362213
4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 139476222
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4-carbonitrile;6-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-carbonitrile;4-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;3-[3-[6-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]phenyl]benzonitrile;4-[4-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]phenyl]benzonitrile
CID 160784718
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876
6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
CID 162776189

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile?
The IUPAC name of 6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile (CID 146362493) is 6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile.
What is the SMILES notation for 6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile?
The canonical SMILES for 6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile is N#Cc1ccc2c(c1)-c1cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)ccc1C21c2ccccc2Sc2ccccc21.
What is the InChIKey of 6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile?
The InChIKey is FLZQGJRQUDGDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c55-34-35-25-27-45-43(29-35)44-32-41(26-28-46(44)54(45)47-21-7-9-23-51(47)58-52-24-10-8-22-48(52)54)39-18-11-17-38(30-39)40-19-12-20-42(31-40)53-56-49(36-13-3-1-4-14-36)33-50(57-53)37-15-5-2-6-16-37/h1-33H.
What are the key properties of 6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile?
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile has a molecular weight of 755.95 g/mol, XLogP of 13.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile is sourced from PubChem (CID 146362493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).