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

C47H28N4O — CID 156675431

IUPAC4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)-c3c(-c5ccc(C#N)cc5)cccc3C43c4ccccc4Oc4ccccc43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C47H28N4O/c48-29-30-22-24-31(25-23-30)35-16-11-19-40-43(35)36-28-34(46-50-44(32-12-3-1-4-13-32)49-45(51-46)33-14-5-2-6-15-33)26-27-37(36)47(40)38-17-7-9-20-41(38)52-42-21-10-8-18-39(42)47/h1-28H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D
InChIKeyBXDDRWIBHZXFHS-RXOJMXQBSA-N
MW674.83 g/mol
LogP10.88
Rot. Bonds4

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

4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile (PubChem CID 156675431) has the molecular formula C47H28N4O and a molecular weight of 674.83 g/mol. Its IUPAC name is 4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
PubChem CID156675431
Molecular FormulaC47H28N4O
Molecular Weight674.83 g/mol
Exact Mass674.29
IUPAC Name4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)-c3c(-c5ccc(C#N)cc5)cccc3C43c4ccccc4Oc4ccccc43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C47H28N4O/c48-29-30-22-24-31(25-23-30)35-16-11-19-40-43(35)36-28-34(46-50-44(32-12-3-1-4-13-32)49-45(51-46)33-14-5-2-6-15-33)26-27-37(36)47(40)38-17-7-9-20-41(38)52-42-21-10-8-18-39(42)47/h1-28H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D
InChIKeyBXDDRWIBHZXFHS-RXOJMXQBSA-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 ≤ 500674.83
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 139476262
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
CID 156675420
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 169060123
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 146362302
4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 159371573
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
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 139476228
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-carbonitrile
CID 146362194
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326888
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-[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-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?
The IUPAC name of 4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile (CID 156675431) is 4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?
The canonical SMILES for 4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)-c3c(-c5ccc(C#N)cc5)cccc3C43c4ccccc4Oc4ccccc43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?
The InChIKey is BXDDRWIBHZXFHS-RXOJMXQBSA-N. The full InChI is InChI=1S/C47H28N4O/c48-29-30-22-24-31(25-23-30)35-16-11-19-40-43(35)36-28-34(46-50-44(32-12-3-1-4-13-32)49-45(51-46)33-14-5-2-6-15-33)26-27-37(36)47(40)38-17-7-9-20-41(38)52-42-21-10-8-18-39(42)47/h1-28H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D.
What are the key properties of 4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?
4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile has a molecular weight of 674.83 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-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile is sourced from PubChem (CID 156675431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).