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

C41H24N4S — CID 146362213

IUPAC7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1-2
InChIInChI=1S/C41H24N4S/c42-25-26-19-21-30-31-22-20-29(40-44-38(27-11-3-1-4-12-27)43-39(45-40)28-13-5-2-6-14-28)24-35(31)41(34(30)23-26)32-15-7-9-17-36(32)46-37-18-10-8-16-33(37)41/h1-24H
InChIKeyRNTLSTCLLQPWIF-UHFFFAOYSA-N
MW604.74 g/mol
LogP9.57
Rot. Bonds3

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

7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile (PubChem CID 146362213) has the molecular formula C41H24N4S and a molecular weight of 604.74 g/mol. Its IUPAC name is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile.

Molecular Properties

Compound Name7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
PubChem CID146362213
Molecular FormulaC41H24N4S
Molecular Weight604.74 g/mol
Exact Mass604.17
IUPAC Name7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1-2
InChIInChI=1S/C41H24N4S/c42-25-26-19-21-30-31-22-20-29(40-44-38(27-11-3-1-4-12-27)43-39(45-40)28-13-5-2-6-14-28)24-35(31)41(34(30)23-26)32-15-7-9-17-36(32)46-37-18-10-8-16-33(37)41/h1-24H
InChIKeyRNTLSTCLLQPWIF-UHFFFAOYSA-N
XLogP9.57
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
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-[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-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362830
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
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 139476222
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362369
2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362205
9,9-diphenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]fluorene-2-carbonitrile
CID 155767759

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile?
The IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile (CID 146362213) is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile.
What is the SMILES notation for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile?
The canonical SMILES for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile is N#Cc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1-2.
What is the InChIKey of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile?
The InChIKey is RNTLSTCLLQPWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4S/c42-25-26-19-21-30-31-22-20-29(40-44-38(27-11-3-1-4-12-27)43-39(45-40)28-13-5-2-6-14-28)24-35(31)41(34(30)23-26)32-15-7-9-17-36(32)46-37-18-10-8-16-33(37)41/h1-24H.
What are the key properties of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile?
7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile has a molecular weight of 604.74 g/mol, XLogP of 9.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile is sourced from PubChem (CID 146362213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).