7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile

C54H33N3S — CID 153452214

IUPAC7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(-c3cccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)c3)ccc1-2
InChIInChI=1S/C54H33N3S/c55-34-35-25-27-43-44-28-26-40(32-48(44)54(47(43)29-35)45-21-7-9-23-51(45)58-52-24-10-8-22-46(52)54)39-18-12-20-42(31-39)50-33-49(56-53(57-50)37-15-5-2-6-16-37)41-19-11-17-38(30-41)36-13-3-1-4-14-36/h1-33H
InChIKeyFCZWUYJIOAQFCJ-UHFFFAOYSA-N
MW755.95 g/mol
LogP13.51
Rot. Bonds5

About 7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile

7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile (PubChem CID 153452214) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile.

Molecular Properties

Compound Name7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
PubChem CID153452214
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(-c3cccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)c3)ccc1-2
InChIInChI=1S/C54H33N3S/c55-34-35-25-27-43-44-28-26-40(32-48(44)54(47(43)29-35)45-21-7-9-23-51(45)58-52-24-10-8-22-46(52)54)39-18-12-20-42(31-39)50-33-49(56-53(57-50)37-15-5-2-6-16-37)41-19-11-17-38(30-41)36-13-3-1-4-14-36/h1-33H
InChIKeyFCZWUYJIOAQFCJ-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-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362830
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
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
CID 146184527
CID 146184527
6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
CID 162776189
5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362219
4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]naphthalene-1-carbonitrile;4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]naphthalene-1-carbonitrile;4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]naphthalen-1-yl]benzonitrile;7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 158608993
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
CID 139476204
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'-thioxanthene]-3-carbonitrile
CID 146362493

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile?
The IUPAC name of 7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile (CID 153452214) is 7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile.
What is the SMILES notation for 7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile?
The canonical SMILES for 7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile is N#Cc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(-c3cccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)c3)ccc1-2.
What is the InChIKey of 7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile?
The InChIKey is FCZWUYJIOAQFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c55-34-35-25-27-43-44-28-26-40(32-48(44)54(47(43)29-35)45-21-7-9-23-51(45)58-52-24-10-8-22-46(52)54)39-18-12-20-42(31-39)50-33-49(56-53(57-50)37-15-5-2-6-16-37)41-19-11-17-38(30-41)36-13-3-1-4-14-36/h1-33H.
What are the key properties of 7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile?
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-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 7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile is sourced from PubChem (CID 153452214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).