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

C40H35N3S — CID 58068425

IUPAC3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCCC(C)c1ccc2sc3c(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc(C(C)CC)cc3c2c1
InChIInChI=1S/C40H35N3S/c1-5-24(3)28-19-20-37-34(21-28)35-23-29(25(4)6-2)22-33(38(35)44-37)26-15-17-27(18-16-26)39-41-42-40-32-13-8-7-11-30(32)31-12-9-10-14-36(31)43(39)40/h7-25H,5-6H2,1-4H3
InChIKeyWCDIKUSHUMSVDU-UHFFFAOYSA-N
MW589.81 g/mol
LogP11.76
Rot. Bonds6

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

3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068425) has the molecular formula C40H35N3S and a molecular weight of 589.81 g/mol. Its IUPAC name is 3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068425
Molecular FormulaC40H35N3S
Molecular Weight589.81 g/mol
Exact Mass589.26
IUPAC Name3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCCC(C)c1ccc2sc3c(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc(C(C)CC)cc3c2c1
InChIInChI=1S/C40H35N3S/c1-5-24(3)28-19-20-37-34(21-28)35-23-29(25(4)6-2)22-33(38(35)44-37)26-15-17-27(18-16-26)39-41-42-40-32-13-8-7-11-30(32)31-12-9-10-14-36(31)43(39)40/h7-25H,5-6H2,1-4H3
InChIKeyWCDIKUSHUMSVDU-UHFFFAOYSA-N
XLogP11.76
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.81
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068425) is 3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is CCC(C)c1ccc2sc3c(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc(C(C)CC)cc3c2c1.
What is the InChIKey of 3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is WCDIKUSHUMSVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3S/c1-5-24(3)28-19-20-37-34(21-28)35-23-29(25(4)6-2)22-33(38(35)44-37)26-15-17-27(18-16-26)39-41-42-40-32-13-8-7-11-30(32)31-12-9-10-14-36(31)43(39)40/h7-25H,5-6H2,1-4H3.
What are the key properties of 3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 589.81 g/mol, XLogP of 11.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,8-di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).