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

C51H30N4S — CID 139476887

IUPAC4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2cccc3c2Sc2ccccc2C32c3ccccc3-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c2ccccc12
InChIInChI=1S/C51H30N4S/c52-31-34-29-30-37(36-20-8-7-19-35(34)36)38-22-13-27-44-47(38)56-45-28-12-11-25-42(45)51(44)41-24-10-9-21-39(41)46-40(23-14-26-43(46)51)50-54-48(32-15-3-1-4-16-32)53-49(55-50)33-17-5-2-6-18-33/h1-30H
InChIKeyCRHUPHGEBOTQIY-UHFFFAOYSA-N
MW730.90 g/mol
LogP12.39
Rot. Bonds4

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

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile (PubChem CID 139476887) has the molecular formula C51H30N4S and a molecular weight of 730.90 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile
PubChem CID139476887
Molecular FormulaC51H30N4S
Molecular Weight730.90 g/mol
Exact Mass730.22
IUPAC Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2cccc3c2Sc2ccccc2C32c3ccccc3-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c2ccccc12
InChIInChI=1S/C51H30N4S/c52-31-34-29-30-37(36-20-8-7-19-35(34)36)38-22-13-27-44-47(38)56-45-28-12-11-25-42(45)51(44)41-24-10-9-21-39(41)46-40(23-14-26-43(46)51)50-54-48(32-15-3-1-4-16-32)53-49(55-50)33-17-5-2-6-18-33/h1-30H
InChIKeyCRHUPHGEBOTQIY-UHFFFAOYSA-N
XLogP12.39
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.90
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 166737804
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 153049310
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 159943034
2-phenyl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 146326974
5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile
CID 155767872
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
5'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile;5'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile;4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile;5'-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile;5'-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile
CID 161337157
4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine
CID 153486758
2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
CID 164933669
4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile
CID 146362173
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2-naphthalen-1-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 146649139

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile (CID 139476887) is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2cccc3c2Sc2ccccc2C32c3ccccc3-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c2ccccc12.
What is the InChIKey of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile?
The InChIKey is CRHUPHGEBOTQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4S/c52-31-34-29-30-37(36-20-8-7-19-35(34)36)38-22-13-27-44-47(38)56-45-28-12-11-25-42(45)51(44)41-24-10-9-21-39(41)46-40(23-14-26-43(46)51)50-54-48(32-15-3-1-4-16-32)53-49(55-50)33-17-5-2-6-18-33/h1-30H.
What are the key properties of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile?
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile has a molecular weight of 730.90 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 139476887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).