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

C54H33N3S — CID 146362606

IUPAC2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(c1)C1(c3cc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)ccc3S2)c2ccccc2-c2ccccc21
InChIInChI=1S/C54H33N3S/c55-34-41-18-7-8-21-42(41)38-26-28-51-47(31-38)54(45-24-11-9-22-43(45)44-23-10-12-25-46(44)54)48-32-40(27-29-52(48)58-51)53-56-49(36-16-5-2-6-17-36)33-50(57-53)39-20-13-19-37(30-39)35-14-3-1-4-15-35/h1-33H
InChIKeyCVGPUPAFDATNGP-UHFFFAOYSA-N
MW755.95 g/mol
LogP13.51
Rot. Bonds5

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

2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile (PubChem CID 146362606) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile.

Molecular Properties

Compound Name2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
PubChem CID146362606
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(c1)C1(c3cc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)ccc3S2)c2ccccc2-c2ccccc21
InChIInChI=1S/C54H33N3S/c55-34-41-18-7-8-21-42(41)38-26-28-51-47(31-38)54(45-24-11-9-22-43(45)44-23-10-12-25-46(44)54)48-32-40(27-29-52(48)58-51)53-56-49(36-16-5-2-6-17-36)33-50(57-53)39-20-13-19-37(30-39)35-14-3-1-4-15-35/h1-33H
InChIKeyCVGPUPAFDATNGP-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

2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 167287105
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
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
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362205
3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362369
2-[7-[6-[4-[3-[4-[7-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 167177280
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-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine
CID 155054889
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493

Frequently Asked Questions

What is the IUPAC name of 2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile?
The IUPAC name of 2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile (CID 146362606) is 2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile.
What is the SMILES notation for 2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile?
The canonical SMILES for 2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)C1(c3cc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)ccc3S2)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile?
The InChIKey is CVGPUPAFDATNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c55-34-41-18-7-8-21-42(41)38-26-28-51-47(31-38)54(45-24-11-9-22-43(45)44-23-10-12-25-46(44)54)48-32-40(27-29-52(48)58-51)53-56-49(36-16-5-2-6-17-36)33-50(57-53)39-20-13-19-37(30-39)35-14-3-1-4-15-35/h1-33H.
What are the key properties of 2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile?
2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-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 2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile is sourced from PubChem (CID 146362606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).