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

C48H29N3S — CID 153452261

IUPAC6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile
SMILESN#Cc1ccc2c(c1)Sc1cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C48H29N3S/c49-30-31-22-24-41-45(26-31)52-46-28-35(23-25-42(46)48(41)39-20-9-7-18-37(39)38-19-8-10-21-40(38)48)34-16-11-17-36(27-34)44-29-43(32-12-3-1-4-13-32)50-47(51-44)33-14-5-2-6-15-33/h1-29H
InChIKeyRLKKQOLPBWOGHJ-UHFFFAOYSA-N
MW679.85 g/mol
LogP11.84
Rot. Bonds4

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

6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile (PubChem CID 153452261) has the molecular formula C48H29N3S and a molecular weight of 679.85 g/mol. Its IUPAC name is 6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile.

Molecular Properties

Compound Name6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile
PubChem CID153452261
Molecular FormulaC48H29N3S
Molecular Weight679.85 g/mol
Exact Mass679.21
IUPAC Name6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile
SMILESN#Cc1ccc2c(c1)Sc1cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C48H29N3S/c49-30-31-22-24-41-45(26-31)52-46-28-35(23-25-42(46)48(41)39-20-9-7-18-37(39)38-19-8-10-21-40(38)48)34-16-11-17-36(27-34)44-29-43(32-12-3-1-4-13-32)50-47(51-44)33-14-5-2-6-15-33/h1-29H
InChIKeyRLKKQOLPBWOGHJ-UHFFFAOYSA-N
XLogP11.84
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 146184527
CID 146184527
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile
CID 146362493
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
CID 162776189
4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile
CID 146362836
2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine
CID 155054832
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 139476222
6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile
CID 146362829
4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362830

Frequently Asked Questions

What is the IUPAC name of 6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile?
The IUPAC name of 6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile (CID 153452261) is 6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile.
What is the SMILES notation for 6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile?
The canonical SMILES for 6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile is N#Cc1ccc2c(c1)Sc1cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile?
The InChIKey is RLKKQOLPBWOGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S/c49-30-31-22-24-41-45(26-31)52-46-28-35(23-25-42(46)48(41)39-20-9-7-18-37(39)38-19-8-10-21-40(38)48)34-16-11-17-36(27-34)44-29-43(32-12-3-1-4-13-32)50-47(51-44)33-14-5-2-6-15-33/h1-29H.
What are the key properties of 6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile?
6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile has a molecular weight of 679.85 g/mol, XLogP of 11.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile is sourced from PubChem (CID 153452261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).