3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine

C34H23N3S — CID 58068786

IUPAC3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCc1ccc2sc3c(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc(C)cc3c2c1
InChIInChI=1S/C34H23N3S/c1-20-11-16-31-28(17-20)29-19-21(2)18-27(32(29)38-31)22-12-14-23(15-13-22)33-35-36-34-26-9-4-3-7-24(26)25-8-5-6-10-30(25)37(33)34/h3-19H,1-2H3
InChIKeyRCWCROHDTRHOHH-UHFFFAOYSA-N
MW505.65 g/mol
LogP9.35
Rot. Bonds2

About 3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine

3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068786) has the molecular formula C34H23N3S and a molecular weight of 505.65 g/mol. Its IUPAC name is 3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068786
Molecular FormulaC34H23N3S
Molecular Weight505.65 g/mol
Exact Mass505.16
IUPAC Name3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCc1ccc2sc3c(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc(C)cc3c2c1
InChIInChI=1S/C34H23N3S/c1-20-11-16-31-28(17-20)29-19-21(2)18-27(32(29)38-31)22-12-14-23(15-13-22)33-35-36-34-26-9-4-3-7-24(26)25-8-5-6-10-30(25)37(33)34/h3-19H,1-2H3
InChIKeyRCWCROHDTRHOHH-UHFFFAOYSA-N
XLogP9.35
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 59.35
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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Related Compounds

7-methyl-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 123439706
3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068788
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 158714430
3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane
CID 157421911
7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068572
10-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858400
3-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;3-(4-dibenzothiophen-4-ylphenyl)-7-(3-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;3-(4-dibenzothiophen-4-ylphenyl)-7-(4-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 161245000
2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
CID 67888383
2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369569
3-(4-dibenzothiophen-4-ylphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068750
3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068625
3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068777

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068786) is 3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is Cc1ccc2sc3c(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc(C)cc3c2c1.
What is the InChIKey of 3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is RCWCROHDTRHOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3S/c1-20-11-16-31-28(17-20)29-19-21(2)18-27(32(29)38-31)22-12-14-23(15-13-22)33-35-36-34-26-9-4-3-7-24(26)25-8-5-6-10-30(25)37(33)34/h3-19H,1-2H3.
What are the key properties of 3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 505.65 g/mol, XLogP of 9.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).