4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile

C53H32N4O2 — CID 139476057

IUPAC4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2Oc2ccc(-c4nc(-c5ccccc5)nc(-c5cccc6oc7ccccc7c56)n4)cc2C32C3=C(C=CCC3)c3ccccc32)cc1
InChIInChI=1S/C53H32N4O2/c54-31-32-24-26-33(27-25-32)36-17-10-21-43-49(36)59-46-29-28-35(30-44(46)53(43)41-19-7-4-14-37(41)38-15-5-8-20-42(38)53)51-55-50(34-12-2-1-3-13-34)56-52(57-51)40-18-11-23-47-48(40)39-16-6-9-22-45(39)58-47/h1-7,9-19,21-30H,8,20H2
InChIKeyLETOIFHTHIDXIZ-UHFFFAOYSA-N
MW756.87 g/mol
LogP12.87
Rot. Bonds4

About 4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile

4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile (PubChem CID 139476057) has the molecular formula C53H32N4O2 and a molecular weight of 756.87 g/mol. Its IUPAC name is 4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile.

Molecular Properties

Compound Name4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile
PubChem CID139476057
Molecular FormulaC53H32N4O2
Molecular Weight756.87 g/mol
Exact Mass756.25
IUPAC Name4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2Oc2ccc(-c4nc(-c5ccccc5)nc(-c5cccc6oc7ccccc7c56)n4)cc2C32C3=C(C=CCC3)c3ccccc32)cc1
InChIInChI=1S/C53H32N4O2/c54-31-32-24-26-33(27-25-32)36-17-10-21-43-49(36)59-46-29-28-35(30-44(46)53(43)41-19-7-4-14-37(41)38-15-5-8-20-42(38)53)51-55-50(34-12-2-1-3-13-34)56-52(57-51)40-18-11-23-47-48(40)39-16-6-9-22-45(39)58-47/h1-7,9-19,21-30H,8,20H2
InChIKeyLETOIFHTHIDXIZ-UHFFFAOYSA-N
XLogP12.87
TPSA84.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.87
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzofuran-1-yl-4-phenyl-6-(8-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-yldibenzofuran-1-yl)-1,3,5-triazine
CID 174284587
4-naphthalen-1-yl-6-phenyl-2-(4-spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 155442616
2-dibenzofuran-1-yl-4-phenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine
CID 166738010
4-[4-[7'-[4-[4-[4-[4-[3-[7'-(4-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile
CID 146362742
4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile
CID 157175356
4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile
CID 161128839
4-[5'-[4-[4-[3-[4-[4-[4-[5'-(4-cyanophenyl)spiro[fluorene-9,9'-xanthene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
CID 146362550
2-dibenzofuran-1-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002722
4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
CID 155767812
3-[4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 177112707
2,4-diphenyl-6-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389233
4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945

Frequently Asked Questions

What is the IUPAC name of 4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile?
The IUPAC name of 4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile (CID 139476057) is 4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile.
What is the SMILES notation for 4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile?
The canonical SMILES for 4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile is N#Cc1ccc(-c2cccc3c2Oc2ccc(-c4nc(-c5ccccc5)nc(-c5cccc6oc7ccccc7c56)n4)cc2C32C3=C(C=CCC3)c3ccccc32)cc1.
What is the InChIKey of 4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile?
The InChIKey is LETOIFHTHIDXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O2/c54-31-32-24-26-33(27-25-32)36-17-10-21-43-49(36)59-46-29-28-35(30-44(46)53(43)41-19-7-4-14-37(41)38-15-5-8-20-42(38)53)51-55-50(34-12-2-1-3-13-34)56-52(57-51)40-18-11-23-47-48(40)39-16-6-9-22-45(39)58-47/h1-7,9-19,21-30H,8,20H2.
What are the key properties of 4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile?
4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile has a molecular weight of 756.87 g/mol, XLogP of 12.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7'-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]benzonitrile is sourced from PubChem (CID 139476057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).