4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine

C57H41N3S — CID 166134982

IUPAC4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine
SMILESCc1cc2c(c(-c3ccc4sc5ccccc5c4c3-c3ccc(-c4ccccc4)c(-c4c(C)c(C)cc5c4Cc4ccccc4-5)c3-c3ccnnn3)c1C)Cc1ccccc1-2
InChIInChI=1S/C57H41N3S/c1-32-28-45-39-18-10-8-16-37(39)30-47(45)52(34(32)3)43-24-25-51-56(42-20-12-13-21-50(42)61-51)54(43)44-23-22-41(36-14-6-5-7-15-36)57(55(44)49-26-27-58-60-59-49)53-35(4)33(2)29-46-40-19-11-9-17-38(40)31-48(46)53/h5-29H,30-31H2,1-4H3
InChIKeyQKKQBXOIHNHNJM-UHFFFAOYSA-N
MW800.04 g/mol
LogP14.95
Rot. Bonds5

About 4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine

4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine (PubChem CID 166134982) has the molecular formula C57H41N3S and a molecular weight of 800.04 g/mol. Its IUPAC name is 4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine.

Molecular Properties

Compound Name4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine
PubChem CID166134982
Molecular FormulaC57H41N3S
Molecular Weight800.04 g/mol
Exact Mass799.30
IUPAC Name4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine
SMILESCc1cc2c(c(-c3ccc4sc5ccccc5c4c3-c3ccc(-c4ccccc4)c(-c4c(C)c(C)cc5c4Cc4ccccc4-5)c3-c3ccnnn3)c1C)Cc1ccccc1-2
InChIInChI=1S/C57H41N3S/c1-32-28-45-39-18-10-8-16-37(39)30-47(45)52(34(32)3)43-24-25-51-56(42-20-12-13-21-50(42)61-51)54(43)44-23-22-41(36-14-6-5-7-15-36)57(55(44)49-26-27-58-60-59-49)53-35(4)33(2)29-46-40-19-11-9-17-38(40)31-48(46)53/h5-29H,30-31H2,1-4H3
InChIKeyQKKQBXOIHNHNJM-UHFFFAOYSA-N
XLogP14.95
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.04
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3-phenyldibenzothiophen-1-yl]-2,3-diphenylphenyl]triazine
CID 166134012
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[3-phenyl-2-(2-phenyldibenzothiophen-1-yl)phenyl]triazine
CID 166134723
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-phenyl-6-[3-phenyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine
CID 166134087
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine
CID 166133543
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-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-3-(2-phenylphenyl)dibenzoselenophen-1-yl]-3-phenyl-2-(2-phenylphenyl)phenyl]triazine
CID 175869346
4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine
CID 175810726
4-(2,3-dimethyl-9H-fluoren-1-yl)triazine
CID 170983869
4-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-phenyl-4-(2-phenylphenyl)dibenzofuran-2-yl]triazine
CID 175828120
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-(2-phenyldibenzofuran-1-yl)phenyl]triazine
CID 175536310

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine?
The IUPAC name of 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) is 4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine.
What is the SMILES notation for 4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine?
The canonical SMILES for 4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine is Cc1cc2c(c(-c3ccc4sc5ccccc5c4c3-c3ccc(-c4ccccc4)c(-c4c(C)c(C)cc5c4Cc4ccccc4-5)c3-c3ccnnn3)c1C)Cc1ccccc1-2.
What is the InChIKey of 4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine?
The InChIKey is QKKQBXOIHNHNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N3S/c1-32-28-45-39-18-10-8-16-37(39)30-47(45)52(34(32)3)43-24-25-51-56(42-20-12-13-21-50(42)61-51)54(43)44-23-22-41(36-14-6-5-7-15-36)57(55(44)49-26-27-58-60-59-49)53-35(4)33(2)29-46-40-19-11-9-17-38(40)31-48(46)53/h5-29H,30-31H2,1-4H3.
What are the key properties of 4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine?
4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine has a molecular weight of 800.04 g/mol, XLogP of 14.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine is sourced from PubChem (CID 166134982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).