4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine

C45H41N3O — CID 166134096

IUPAC4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine
SMILES[2H]C1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])c1ccc(-c2c(-c3ccccc3-c3ccccc3)ccc3oc4ccccc4c23)c(-c2ccnnn2)c1C1([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C45H41N3O/c1-4-14-30(15-5-1)33-20-10-11-21-35(33)36-26-27-41-45(37-22-12-13-23-40(37)49-41)43(36)38-25-24-34(31-16-6-2-7-17-31)42(32-18-8-3-9-19-32)44(38)39-28-29-46-48-47-39/h1,4-5,10-15,20-29,31-32H,2-3,6-9,16-19H2/i2D2,3D2,6D2,7D2,8D2,9D2,16D,17D2,18D,19D2,31D,32D
InChIKeyWWTFPCMEOOBTDW-AXZRIBQQSA-N
MW659.97 g/mol
LogP12.53
Rot. Bonds6

About 4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine

4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine (PubChem CID 166134096) has the molecular formula C45H41N3O and a molecular weight of 659.97 g/mol. Its IUPAC name is 4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine.

Molecular Properties

Compound Name4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine
PubChem CID166134096
Molecular FormulaC45H41N3O
Molecular Weight659.97 g/mol
Exact Mass659.45
IUPAC Name4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine
SMILES[2H]C1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])c1ccc(-c2c(-c3ccccc3-c3ccccc3)ccc3oc4ccccc4c23)c(-c2ccnnn2)c1C1([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C45H41N3O/c1-4-14-30(15-5-1)33-20-10-11-21-35(33)36-26-27-41-45(37-22-12-13-23-40(37)49-41)43(36)38-25-24-34(31-16-6-2-7-17-31)42(32-18-8-3-9-19-32)44(38)39-28-29-46-48-47-39/h1,4-5,10-15,20-29,31-32H,2-3,6-9,16-19H2/i2D2,3D2,6D2,7D2,8D2,9D2,16D,17D2,18D,19D2,31D,32D
InChIKeyWWTFPCMEOOBTDW-AXZRIBQQSA-N
XLogP12.53
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.97
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,3-bis(2-phenylphenyl)dibenzofuran-1-yl]triazine
CID 175869417
4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]-3-phenyl-2-(2-phenylphenyl)phenyl]triazine
CID 166134319
4-[2-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]-3,5,6-triphenylphenyl]triazine
CID 166133716
1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran
CID 165169779
4-[6-[2,3-bis(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]-2,3-diphenylphenyl]triazine
CID 166134357
1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2-phenylphenyl)dibenzofuran
CID 165169897
4-phenyl-5-(2-phenylphenyl)-6-[1-(2-phenylphenyl)dibenzofuran-2-yl]triazine
CID 166133631
2-dibenzofuran-1-yl-1-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 134164781
6,35-dioxanonacyclo[25.11.0.02,14.05,13.07,12.015,20.021,26.028,36.029,34]octatriaconta-1(27),2(14),3,5(13),7,9,11,15,17,19,21,23,25,28(36),29,31,33,37-octadecaene
CID 118655954
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
1-phenyl-2-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653985
4-(2-dibenzofuran-1-yl-6-phenylphenyl)-6-phenyl-5-(2-phenylphenyl)triazine
CID 166134431

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine?
The IUPAC name of 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) is 4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine.
What is the SMILES notation for 4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine?
The canonical SMILES for 4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine is [2H]C1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])c1ccc(-c2c(-c3ccccc3-c3ccccc3)ccc3oc4ccccc4c23)c(-c2ccnnn2)c1C1([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine?
The InChIKey is WWTFPCMEOOBTDW-AXZRIBQQSA-N. The full InChI is InChI=1S/C45H41N3O/c1-4-14-30(15-5-1)33-20-10-11-21-35(33)36-26-27-41-45(37-22-12-13-23-40(37)49-41)43(36)38-25-24-34(31-16-6-2-7-17-31)42(32-18-8-3-9-19-32)44(38)39-28-29-46-48-47-39/h1,4-5,10-15,20-29,31-32H,2-3,6-9,16-19H2/i2D2,3D2,6D2,7D2,8D2,9D2,16D,17D2,18D,19D2,31D,32D.
What are the key properties of 4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine?
4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine has a molecular weight of 659.97 g/mol, XLogP of 12.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-6-[2-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]triazine is sourced from PubChem (CID 166134096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).