3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine

C38H23N3S — CID 58068430

IUPAC3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc(-c2cccc3c2c2ccccc2n2c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nnc32)cc1
InChIInChI=1S/C38H23N3S/c1-2-10-24(11-3-1)27-14-8-17-32-35(27)31-13-4-6-18-33(31)41-37(39-40-38(32)41)26-22-20-25(21-23-26)28-15-9-16-30-29-12-5-7-19-34(29)42-36(28)30/h1-23H
InChIKeyNURZJHTUKPOZSW-UHFFFAOYSA-N
MW553.69 g/mol
LogP10.40
Rot. Bonds3

About 3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine

3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068430) has the molecular formula C38H23N3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068430
Molecular FormulaC38H23N3S
Molecular Weight553.69 g/mol
Exact Mass553.16
IUPAC Name3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc(-c2cccc3c2c2ccccc2n2c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nnc32)cc1
InChIInChI=1S/C38H23N3S/c1-2-10-24(11-3-1)27-14-8-17-32-35(27)31-13-4-6-18-33(31)41-37(39-40-38(32)41)26-22-20-25(21-23-26)28-15-9-16-30-29-12-5-7-19-34(29)42-36(28)30/h1-23H
InChIKeyNURZJHTUKPOZSW-UHFFFAOYSA-N
XLogP10.40
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 510.40
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-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068430) is 3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine is c1ccc(-c2cccc3c2c2ccccc2n2c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nnc32)cc1.
What is the InChIKey of 3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is NURZJHTUKPOZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S/c1-2-10-24(11-3-1)27-14-8-17-32-35(27)31-13-4-6-18-33(31)41-37(39-40-38(32)41)26-22-20-25(21-23-26)28-15-9-16-30-29-12-5-7-19-34(29)42-36(28)30/h1-23H.
What are the key properties of 3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?
3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 553.69 g/mol, XLogP of 10.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).