2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine

C40H25N3 — CID 169060123

IUPAC2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C40H25N3/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-36-32(25-28)31-19-9-12-22-35(31)40(36)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40/h1-25H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D
InChIKeyWXERYVSPWGUIQV-QKKUOBQKSA-N
MW557.72 g/mol
LogP9.22
Rot. Bonds3

About 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine (PubChem CID 169060123) has the molecular formula C40H25N3 and a molecular weight of 557.72 g/mol. Its IUPAC name is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
PubChem CID169060123
Molecular FormulaC40H25N3
Molecular Weight557.72 g/mol
Exact Mass557.27
IUPAC Name2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C40H25N3/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-36-32(25-28)31-19-9-12-22-35(31)40(36)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40/h1-25H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D
InChIKeyWXERYVSPWGUIQV-QKKUOBQKSA-N
XLogP9.22
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 58273822
2-(9,9'-spirobi[fluorene]-2-yl)-4,6-bis(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 58273816
2,4-diphenyl-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-triazine
CID 130261102
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-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-triazine
CID 153279817
2-(4-methylphenyl)-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 171844757
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine
CID 140843684
2-(3,5-diphenylphenyl)-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-triazine
CID 153288047
2-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 169060113
2,4-dinaphthalen-2-yl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazine
CID 167359528
2-[9,9-bis(2-methylphenyl)fluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 139566173
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
2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine
CID 158924919

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine?
The IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine (CID 169060123) is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine?
The InChIKey is WXERYVSPWGUIQV-QKKUOBQKSA-N. The full InChI is InChI=1S/C40H25N3/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-36-32(25-28)31-19-9-12-22-35(31)40(36)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40/h1-25H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D.
What are the key properties of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine?
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine has a molecular weight of 557.72 g/mol, XLogP of 9.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine is sourced from PubChem (CID 169060123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).