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

C48H47N3O — CID 166134384

IUPAC4-[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
SMILES[2H]C1=C([2H])C([2H])(C2([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])C(c2c(-c3c(C)c(C)cc4c3Cc3ccccc3-4)ccc3oc4ccccc4c23)(C2([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])C(c2ccnnn2)=C1[2H]
InChIInChI=1S/C48H47N3O/c1-30-28-38-35-19-10-9-16-33(35)29-39(38)45(31(30)2)37-24-25-44-46(36-20-11-12-23-43(36)52-44)47(37)48(34-17-7-4-8-18-34)40(32-14-5-3-6-15-32)21-13-22-41(48)42-26-27-49-51-50-42/h9-13,16,19-28,32,34,40H,3-8,14-15,17-18,29H2,1-2H3/i3D2,4D2,5D2,6D2,7D2,8D2,13D,14D,15D2,17D,18D2,21D,22D,32D,34D,40D
InChIKeyQLPVKKAMGUIAEA-NPDIUJQISA-N
MW706.07 g/mol
LogP12.29
Rot. Bonds5

About 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

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 (PubChem CID 166134384) has the molecular formula C48H47N3O and a molecular weight of 706.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID166134384
Molecular FormulaC48H47N3O
Molecular Weight706.07 g/mol
Exact Mass705.52
IUPAC Name4-[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
SMILES[2H]C1=C([2H])C([2H])(C2([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])C(c2c(-c3c(C)c(C)cc4c3Cc3ccccc3-4)ccc3oc4ccccc4c23)(C2([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])C(c2ccnnn2)=C1[2H]
InChIInChI=1S/C48H47N3O/c1-30-28-38-35-19-10-9-16-33(35)29-39(38)45(31(30)2)37-24-25-44-46(36-20-11-12-23-43(36)52-44)47(37)48(34-17-7-4-8-18-34)40(32-14-5-3-6-15-32)21-13-22-41(48)42-26-27-49-51-50-42/h9-13,16,19-28,32,34,40H,3-8,14-15,17-18,29H2,1-2H3/i3D2,4D2,5D2,6D2,7D2,8D2,13D,14D,15D2,17D,18D2,21D,22D,32D,34D,40D
InChIKeyQLPVKKAMGUIAEA-NPDIUJQISA-N
XLogP12.29
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.07
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
4-[6-[2,3-bis(2,3-dimethyl-9H-fluoren-1-yl)dibenzofuran-1-yl]-2,3-diphenylphenyl]triazine
CID 166134357
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-(2-phenyldibenzofuran-1-yl)phenyl]triazine
CID 175536310
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-phenyl-6-(2-phenyldibenzofuran-1-yl)phenyl]triazine
CID 166134822
4-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-phenyl-4-(2-phenylphenyl)dibenzofuran-2-yl]triazine
CID 175828120
4-(2,3-dimethyl-9H-fluoren-1-yl)triazine
CID 170983869
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
4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine
CID 175810726
4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine
CID 166134982
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1=C([2H])C([2H])(C2([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])C(c2c(-c3c(C)c(C)cc4c3Cc3ccccc3-4)ccc3oc4ccccc4c23)(C2([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])C(c2ccnnn2)=C1[2H].
What is the InChIKey of 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?
The InChIKey is QLPVKKAMGUIAEA-NPDIUJQISA-N. The full InChI is InChI=1S/C48H47N3O/c1-30-28-38-35-19-10-9-16-33(35)29-39(38)45(31(30)2)37-24-25-44-46(36-20-11-12-23-43(36)52-44)47(37)48(34-17-7-4-8-18-34)40(32-14-5-3-6-15-32)21-13-22-41(48)42-26-27-49-51-50-42/h9-13,16,19-28,32,34,40H,3-8,14-15,17-18,29H2,1-2H3/i3D2,4D2,5D2,6D2,7D2,8D2,13D,14D,15D2,17D,18D2,21D,22D,32D,34D,40D.
What are the key properties of 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?
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 has a molecular weight of 706.07 g/mol, XLogP of 12.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166134384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).