3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine

C41H27N3S — CID 58068429

IUPAC3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCC1(C)c2cc(-c3cccc4c3sc3ccccc34)ccc2-c2ccc(-c3nnc4c5ccccc5c5ccccc5n34)cc21
InChIInChI=1S/C41H27N3S/c1-41(2)34-22-24(26-14-9-15-32-31-12-6-8-17-37(31)45-38(26)32)18-20-28(34)29-21-19-25(23-35(29)41)39-42-43-40-33-13-4-3-10-27(33)30-11-5-7-16-36(30)44(39)40/h3-23H,1-2H3
InChIKeyJZNPZMNTMXFVRS-UHFFFAOYSA-N
MW593.76 g/mol
LogP11.04
Rot. Bonds2

About 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine

3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068429) has the molecular formula C41H27N3S and a molecular weight of 593.76 g/mol. Its IUPAC name is 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068429
Molecular FormulaC41H27N3S
Molecular Weight593.76 g/mol
Exact Mass593.19
IUPAC Name3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCC1(C)c2cc(-c3cccc4c3sc3ccccc34)ccc2-c2ccc(-c3nnc4c5ccccc5c5ccccc5n34)cc21
InChIInChI=1S/C41H27N3S/c1-41(2)34-22-24(26-14-9-15-32-31-12-6-8-17-37(31)45-38(26)32)18-20-28(34)29-21-19-25(23-35(29)41)39-42-43-40-33-13-4-3-10-27(33)30-11-5-7-16-36(30)44(39)40/h3-23H,1-2H3
InChIKeyJZNPZMNTMXFVRS-UHFFFAOYSA-N
XLogP11.04
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068429) is 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is CC1(C)c2cc(-c3cccc4c3sc3ccccc34)ccc2-c2ccc(-c3nnc4c5ccccc5c5ccccc5n34)cc21.
What is the InChIKey of 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is JZNPZMNTMXFVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3S/c1-41(2)34-22-24(26-14-9-15-32-31-12-6-8-17-37(31)45-38(26)32)18-20-28(34)29-21-19-25(23-35(29)41)39-42-43-40-33-13-4-3-10-27(33)30-11-5-7-16-36(30)44(39)40/h3-23H,1-2H3.
What are the key properties of 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 593.76 g/mol, XLogP of 11.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).