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

C54H33N3S — CID 146362836

IUPAC4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc2C32c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C54H33N3S/c55-34-35-19-21-36(22-20-35)41-27-29-45-43(31-41)44-32-42(28-30-46(44)54(45)47-15-7-9-17-51(47)58-52-18-10-8-16-48(52)54)37-23-25-39(26-24-37)50-33-49(38-11-3-1-4-12-38)56-53(57-50)40-13-5-2-6-14-40/h1-33H
InChIKeyYYBLWYJFQXNXSW-UHFFFAOYSA-N
MW755.95 g/mol
LogP13.51
Rot. Bonds5

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

4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile (PubChem CID 146362836) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile
PubChem CID146362836
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc2C32c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C54H33N3S/c55-34-35-19-21-36(22-20-35)41-27-29-45-43(31-41)44-32-42(28-30-46(44)54(45)47-15-7-9-17-51(47)58-52-18-10-8-16-48(52)54)37-23-25-39(26-24-37)50-33-49(38-11-3-1-4-12-38)56-53(57-50)40-13-5-2-6-14-40/h1-33H
InChIKeyYYBLWYJFQXNXSW-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
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile
CID 146362493
4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 139476222
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
CID 139476204
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
CID 146184527
CID 146184527
6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile
CID 146362829
6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile
CID 153452261
4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile
CID 146539200
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
7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 146362213
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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile?
The IUPAC name of 4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile (CID 146362836) is 4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile?
The canonical SMILES for 4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc2C32c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile?
The InChIKey is YYBLWYJFQXNXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c55-34-35-19-21-36(22-20-35)41-27-29-45-43(31-41)44-32-42(28-30-46(44)54(45)47-15-7-9-17-51(47)58-52-18-10-8-16-48(52)54)37-23-25-39(26-24-37)50-33-49(38-11-3-1-4-12-38)56-53(57-50)40-13-5-2-6-14-40/h1-33H.
What are the key properties of 4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile?
4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile 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 4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile is sourced from PubChem (CID 146362836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).