4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine

C48H45N3O — CID 172770527

IUPAC4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine
SMILES[2H]c1c([2H])c([2H])c(-c2c(-c3c(C)c(C)cc4c3Cc3ccccc3-4)ccc3oc4ccccc4c23)c(-c2nnnc(C3([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C3([2H])[2H])c2C2([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c1[2H]
InChIInChI=1S/C48H45N3O/c1-29-27-39-34-20-10-9-19-33(34)28-40(39)43(30(29)2)38-25-26-42-46(37-23-13-14-24-41(37)52-42)45(38)35-21-11-12-22-36(35)48-44(31-15-5-3-6-16-31)47(49-51-50-48)32-17-7-4-8-18-32/h9-14,19-27,31-32H,3-8,15-18,28H2,1-2H3/i3D2,4D2,5D2,6D2,7D2,8D2,11D,12D,15D,16D2,17D,18D2,21D,22D,31D,32D
InChIKeyMWUUURBGRVFZIW-PXCMKZDLSA-N
MW704.05 g/mol
LogP13.06
Rot. Bonds5

About 4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine

4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine (PubChem CID 172770527) has the molecular formula C48H45N3O and a molecular weight of 704.05 g/mol. Its IUPAC name is 4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine.

Molecular Properties

Compound Name4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine
PubChem CID172770527
Molecular FormulaC48H45N3O
Molecular Weight704.05 g/mol
Exact Mass703.51
IUPAC Name4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine
SMILES[2H]c1c([2H])c([2H])c(-c2c(-c3c(C)c(C)cc4c3Cc3ccccc3-4)ccc3oc4ccccc4c23)c(-c2nnnc(C3([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C3([2H])[2H])c2C2([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c1[2H]
InChIInChI=1S/C48H45N3O/c1-29-27-39-34-20-10-9-19-33(34)28-40(39)43(30(29)2)38-25-26-42-46(37-23-13-14-24-41(37)52-42)45(38)35-21-11-12-22-36(35)48-44(31-15-5-3-6-16-31)47(49-51-50-48)32-17-7-4-8-18-32/h9-14,19-27,31-32H,3-8,15-18,28H2,1-2H3/i3D2,4D2,5D2,6D2,7D2,8D2,11D,12D,15D,16D2,17D,18D2,21D,22D,31D,32D
InChIKeyMWUUURBGRVFZIW-PXCMKZDLSA-N
XLogP13.06
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.05
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine with MolForge

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Related Compounds

4-[2-[3,4-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]-3,4,5,6-tetradeuteriophenyl]-5,6-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)triazine
CID 175869396
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-phenyl-6-(2-phenyldibenzofuran-1-yl)phenyl]triazine
CID 166134822
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-(2-phenyldibenzofuran-1-yl)phenyl]triazine
CID 175536310
4-[2-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]-3,5,6-triphenylphenyl]triazine
CID 166133716
4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]-3-phenyl-2-(2-phenylphenyl)phenyl]triazine
CID 166134319
4-[5,6-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]cyclohexa-1,3-dien-1-yl]triazine
CID 166134384
4-[6-[2,3-bis(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]-2,3-diphenylphenyl]triazine
CID 166134357
2-(2,3-dimethyl-9H-fluoren-1-yl)-1-(5,6-diphenyltriazin-4-yl)-9H-carbazole
CID 166133765
4-[2-[1-(2,3-dimethyl-4-phenyl-9H-fluoren-1-yl)dibenzofuran-2-yl]phenyl]-5,6-diphenyltriazine
CID 166133942
4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine
CID 166134096
4-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-phenyl-4-(2-phenylphenyl)dibenzofuran-2-yl]triazine
CID 175828120
4-[2-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzoselenophen-1-yl]-3-phenylphenyl]-5,6-diphenyltriazine
CID 166134177

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine?
The IUPAC name of 4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine (CID 172770527) is 4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine.
What is the SMILES notation for 4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine?
The canonical SMILES for 4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine is [2H]c1c([2H])c([2H])c(-c2c(-c3c(C)c(C)cc4c3Cc3ccccc3-4)ccc3oc4ccccc4c23)c(-c2nnnc(C3([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C3([2H])[2H])c2C2([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c1[2H].
What is the InChIKey of 4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine?
The InChIKey is MWUUURBGRVFZIW-PXCMKZDLSA-N. The full InChI is InChI=1S/C48H45N3O/c1-29-27-39-34-20-10-9-19-33(34)28-40(39)43(30(29)2)38-25-26-42-46(37-23-13-14-24-41(37)52-42)45(38)35-21-11-12-22-36(35)48-44(31-15-5-3-6-16-31)47(49-51-50-48)32-17-7-4-8-18-32/h9-14,19-27,31-32H,3-8,15-18,28H2,1-2H3/i3D2,4D2,5D2,6D2,7D2,8D2,11D,12D,15D,16D2,17D,18D2,21D,22D,31D,32D.
What are the key properties of 4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine?
4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine has a molecular weight of 704.05 g/mol, XLogP of 13.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2,3,4,5-tetradeuterio-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]phenyl]triazine is sourced from PubChem (CID 172770527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).