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

C41H24N4O — CID 155767812

IUPAC4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C41H24N4O/c42-25-26-21-23-28(24-22-26)39-43-38(27-11-2-1-3-12-27)44-40(45-39)31-15-10-19-35-37(31)46-36-20-9-8-18-34(36)41(35)32-16-6-4-13-29(32)30-14-5-7-17-33(30)41/h1-24H
InChIKeyZYSBYXICIXGKKD-UHFFFAOYSA-N
MW588.67 g/mol
LogP9.21
Rot. Bonds3

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

4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 155767812) has the molecular formula C41H24N4O and a molecular weight of 588.67 g/mol. Its IUPAC name is 4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID155767812
Molecular FormulaC41H24N4O
Molecular Weight588.67 g/mol
Exact Mass588.20
IUPAC Name4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C41H24N4O/c42-25-26-21-23-28(24-22-26)39-43-38(27-11-2-1-3-12-27)44-40(45-39)31-15-10-19-35-37(31)46-36-20-9-8-18-34(36)41(35)32-16-6-4-13-29(32)30-14-5-7-17-33(30)41/h1-24H
InChIKeyZYSBYXICIXGKKD-UHFFFAOYSA-N
XLogP9.21
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(9,9-diphenylxanthen-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 163506983
4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031308
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
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
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-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 139476228
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042
5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362301
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile (CID 155767812) is 4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is ZYSBYXICIXGKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4O/c42-25-26-21-23-28(24-22-26)39-43-38(27-11-2-1-3-12-27)44-40(45-39)31-15-10-19-35-37(31)46-36-20-9-8-18-34(36)41(35)32-16-6-4-13-29(32)30-14-5-7-17-33(30)41/h1-24H.
What are the key properties of 4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile?
4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 588.67 g/mol, XLogP of 9.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 155767812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).