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

C47H28N4O — CID 171405748

IUPAC4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Oc5ccccc54)n3)c2)cc1
InChIInChI=1S/C47H28N4O/c48-29-30-21-23-31(24-22-30)33-13-10-14-34(27-33)45-49-44(32-11-2-1-3-12-32)50-46(51-45)35-25-26-39-37(28-35)36-15-4-5-16-38(36)47(39)40-17-6-8-19-42(40)52-43-20-9-7-18-41(43)47/h1-28H
InChIKeyMYCWFAKJTSHXDV-UHFFFAOYSA-N
MW664.77 g/mol
LogP10.88
Rot. Bonds4

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

4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 171405748) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
PubChem CID171405748
Molecular FormulaC47H28N4O
Molecular Weight664.77 g/mol
Exact Mass664.23
IUPAC Name4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Oc5ccccc54)n3)c2)cc1
InChIInChI=1S/C47H28N4O/c48-29-30-21-23-31(24-22-30)33-13-10-14-34(27-33)45-49-44(32-11-2-1-3-12-32)50-46(51-45)35-25-26-39-37(28-35)36-15-4-5-16-38(36)47(39)40-17-6-8-19-42(40)52-43-20-9-7-18-41(43)47/h1-28H
InChIKeyMYCWFAKJTSHXDV-UHFFFAOYSA-N
XLogP10.88
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 166738009
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-carbonitrile
CID 146362194
4-[4-(4-phenylphenyl)-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 130261181
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 139476262
2,4-diphenyl-6-[6-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine
CID 154596947
3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163928419
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 139476228
4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
CID 155767812
2-[3-[4-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 163776996
5-[4-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362516

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 171405748) is 4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Oc5ccccc54)n3)c2)cc1.
What is the InChIKey of 4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The InChIKey is MYCWFAKJTSHXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c48-29-30-21-23-31(24-22-30)33-13-10-14-34(27-33)45-49-44(32-11-2-1-3-12-32)50-46(51-45)35-25-26-39-37(28-35)36-15-4-5-16-38(36)47(39)40-17-6-8-19-42(40)52-43-20-9-7-18-41(43)47/h1-28H.
What are the key properties of 4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile has a molecular weight of 664.77 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 171405748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).