7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile

C53H32N4S — CID 146362373

IUPAC7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)ccc3S2)c2ccccc2-c2ccccc21
InChIInChI=1S/C53H32N4S/c54-33-34-22-28-48-46(30-34)53(44-20-9-7-18-42(44)43-19-8-10-21-45(43)53)47-32-40(27-29-49(47)58-48)39-16-11-17-41(31-39)52-56-50(37-14-5-2-6-15-37)55-51(57-52)38-25-23-36(24-26-38)35-12-3-1-4-13-35/h1-32H
InChIKeyVMVQDPFEWQCMMW-UHFFFAOYSA-N
MW756.93 g/mol
LogP12.91
Rot. Bonds5

About 7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile

7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile (PubChem CID 146362373) has the molecular formula C53H32N4S and a molecular weight of 756.93 g/mol. Its IUPAC name is 7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile.

Molecular Properties

Compound Name7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
PubChem CID146362373
Molecular FormulaC53H32N4S
Molecular Weight756.93 g/mol
Exact Mass756.23
IUPAC Name7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)ccc3S2)c2ccccc2-c2ccccc21
InChIInChI=1S/C53H32N4S/c54-33-34-22-28-48-46(30-34)53(44-20-9-7-18-42(44)43-19-8-10-21-45(43)53)47-32-40(27-29-49(47)58-48)39-16-11-17-41(31-39)52-56-50(37-14-5-2-6-15-37)55-51(57-52)38-25-23-36(24-26-38)35-12-3-1-4-13-35/h1-32H
InChIKeyVMVQDPFEWQCMMW-UHFFFAOYSA-N
XLogP12.91
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.93
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362369
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
CID 139476204
4-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile;4-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile;4-[7'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile;4-[7'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile;4-[7'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 161318756
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile
CID 146362829
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
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
2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 167287105
6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile
CID 153452261
2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362606
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697

Frequently Asked Questions

What is the IUPAC name of 7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile?
The IUPAC name of 7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile (CID 146362373) is 7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile.
What is the SMILES notation for 7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile?
The canonical SMILES for 7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(c3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)ccc3S2)c2ccccc2-c2ccccc21.
What is the InChIKey of 7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile?
The InChIKey is VMVQDPFEWQCMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4S/c54-33-34-22-28-48-46(30-34)53(44-20-9-7-18-42(44)43-19-8-10-21-45(43)53)47-32-40(27-29-49(47)58-48)39-16-11-17-41(31-39)52-56-50(37-14-5-2-6-15-37)55-51(57-52)38-25-23-36(24-26-38)35-12-3-1-4-13-35/h1-32H.
What are the key properties of 7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile?
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile has a molecular weight of 756.93 g/mol, XLogP of 12.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile is sourced from PubChem (CID 146362373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).