4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile

C38H23NO2S — CID 134572176

IUPAC4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc4-3)c3ccccc3S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C38H23NO2S/c39-24-25-17-19-26(20-18-25)27-21-22-31-29-10-2-1-9-28(29)30-11-3-4-12-32(30)38(35(31)23-27)33-13-5-7-15-36(33)42(40,41)37-16-8-6-14-34(37)38/h1-23H
InChIKeyHPVFTIPZDVMWMV-UHFFFAOYSA-N
MW557.67 g/mol
LogP8.40
Rot. Bonds1

About 4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile

4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile (PubChem CID 134572176) has the molecular formula C38H23NO2S and a molecular weight of 557.67 g/mol. Its IUPAC name is 4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile.

Molecular Properties

Compound Name4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile
PubChem CID134572176
Molecular FormulaC38H23NO2S
Molecular Weight557.67 g/mol
Exact Mass557.14
IUPAC Name4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc4-3)c3ccccc3S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C38H23NO2S/c39-24-25-17-19-26(20-18-25)27-21-22-31-29-10-2-1-9-28(29)30-11-3-4-12-32(30)38(35(31)23-27)33-13-5-7-15-36(33)42(40,41)37-16-8-6-14-34(37)38/h1-23H
InChIKeyHPVFTIPZDVMWMV-UHFFFAOYSA-N
XLogP8.40
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile with MolForge

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Related Compounds

4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile
CID 59565907
11-(4,6-diphenylpyrimidin-2-yl)spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene] 10',10'-dioxide
CID 134571577
4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazin-2-yl]benzonitrile
CID 130268503
4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile
CID 67472777
4-[4-[5'-(3,5-diphenylphenyl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzonitrile
CID 146362644
4-[6-(4-pyridin-2-ylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidin-4-yl]benzonitrile
CID 130268414
3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754964
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
4-[4-(4-pyridin-2-ylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidin-2-yl]benzonitrile
CID 130268345
2-(4-chlorophenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]
CID 130264027
4-[4-(4-cyanophenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazin-2-yl]benzonitrile
CID 130269041
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231

Frequently Asked Questions

What is the IUPAC name of 4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile?
The IUPAC name of 4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile (CID 134572176) is 4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile.
What is the SMILES notation for 4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile?
The canonical SMILES for 4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile is N#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc4-3)c3ccccc3S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile?
The InChIKey is HPVFTIPZDVMWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23NO2S/c39-24-25-17-19-26(20-18-25)27-21-22-31-29-10-2-1-9-28(29)30-11-3-4-12-32(30)38(35(31)23-27)33-13-5-7-15-36(33)42(40,41)37-16-8-6-14-34(37)38/h1-23H.
What are the key properties of 4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile?
4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile has a molecular weight of 557.67 g/mol, XLogP of 8.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile is sourced from PubChem (CID 134572176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).