7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile

C58H33N5S — CID 171422032

IUPAC7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cc(-c4ccncc4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)ccc1-2
InChIInChI=1S/C58H33N5S/c59-34-35-18-21-45-46-22-19-38(32-52(46)58(51(45)28-35)49-15-7-4-12-43(49)44-13-5-8-16-50(44)58)41-29-40(36-24-26-60-27-25-36)30-42(31-41)57-62-55(37-10-2-1-3-11-37)61-56(63-57)39-20-23-48-47-14-6-9-17-53(47)64-54(48)33-39/h1-33H
InChIKeyUUSFIMSATJNVMW-UHFFFAOYSA-N
MW832.00 g/mol
LogP14.18
Rot. Bonds5

About 7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile

7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile (PubChem CID 171422032) has the molecular formula C58H33N5S and a molecular weight of 832.00 g/mol. Its IUPAC name is 7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
PubChem CID171422032
Molecular FormulaC58H33N5S
Molecular Weight832.00 g/mol
Exact Mass831.25
IUPAC Name7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cc(-c4ccncc4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)ccc1-2
InChIInChI=1S/C58H33N5S/c59-34-35-18-21-45-46-22-19-38(32-52(46)58(51(45)28-35)49-15-7-4-12-43(49)44-13-5-8-16-50(44)58)41-29-40(36-24-26-60-27-25-36)30-42(31-41)57-62-55(37-10-2-1-3-11-37)61-56(63-57)39-20-23-48-47-14-6-9-17-53(47)64-54(48)33-39/h1-33H
InChIKeyUUSFIMSATJNVMW-UHFFFAOYSA-N
XLogP14.18
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.00
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile with MolForge

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Related Compounds

7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421756
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
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-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602085
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
CID 162776189
3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
CID 155377145
2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 138659637
2-dibenzothiophen-3-yl-4-phenyl-6-[9-(4-phenylphenyl)fluoren-9-yl]-1,3,5-triazine
CID 164821165
2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 159190958
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556

Frequently Asked Questions

What is the IUPAC name of 7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
The IUPAC name of 7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile (CID 171422032) is 7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile.
What is the SMILES notation for 7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
The canonical SMILES for 7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cc(-c4ccncc4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)ccc1-2.
What is the InChIKey of 7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
The InChIKey is UUSFIMSATJNVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N5S/c59-34-35-18-21-45-46-22-19-38(32-52(46)58(51(45)28-35)49-15-7-4-12-43(49)44-13-5-8-16-50(44)58)41-29-40(36-24-26-60-27-25-36)30-42(31-41)57-62-55(37-10-2-1-3-11-37)61-56(63-57)39-20-23-48-47-14-6-9-17-53(47)64-54(48)33-39/h1-33H.
What are the key properties of 7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile has a molecular weight of 832.00 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile is sourced from PubChem (CID 171422032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).