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

C52H31N3S — CID 58068413

IUPAC3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc2cc(-c3ccc4sc5c(-c6ccc(-c7nnc8c9ccccc9c9ccccc9n78)cc6)cc(-c6ccc7ccccc7c6)cc5c4c3)ccc2c1
InChIInChI=1S/C52H31N3S/c1-3-11-36-27-38(23-17-32(36)9-1)40-25-26-49-46(29-40)47-31-41(39-24-18-33-10-2-4-12-37(33)28-39)30-45(50(47)56-49)34-19-21-35(22-20-34)51-53-54-52-44-15-6-5-13-42(44)43-14-7-8-16-48(43)55(51)52/h1-31H
InChIKeyWUGUFJDFAVSIFO-UHFFFAOYSA-N
MW729.91 g/mol
LogP14.38
Rot. Bonds4

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

3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068413) has the molecular formula C52H31N3S and a molecular weight of 729.91 g/mol. Its IUPAC name is 3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068413
Molecular FormulaC52H31N3S
Molecular Weight729.91 g/mol
Exact Mass729.22
IUPAC Name3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc2cc(-c3ccc4sc5c(-c6ccc(-c7nnc8c9ccccc9c9ccccc9n78)cc6)cc(-c6ccc7ccccc7c6)cc5c4c3)ccc2c1
InChIInChI=1S/C52H31N3S/c1-3-11-36-27-38(23-17-32(36)9-1)40-25-26-49-46(29-40)47-31-41(39-24-18-33-10-2-4-12-37(33)28-39)30-45(50(47)56-49)34-19-21-35(22-20-34)51-53-54-52-44-15-6-5-13-42(44)43-14-7-8-16-48(43)55(51)52/h1-31H
InChIKeyWUGUFJDFAVSIFO-UHFFFAOYSA-N
XLogP14.38
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.91
LogP ≤ 514.38
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-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068413) is 3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is c1ccc2cc(-c3ccc4sc5c(-c6ccc(-c7nnc8c9ccccc9c9ccccc9n78)cc6)cc(-c6ccc7ccccc7c6)cc5c4c3)ccc2c1.
What is the InChIKey of 3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is WUGUFJDFAVSIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3S/c1-3-11-36-27-38(23-17-32(36)9-1)40-25-26-49-46(29-40)47-31-41(39-24-18-33-10-2-4-12-37(33)28-39)30-45(50(47)56-49)34-19-21-35(22-20-34)51-53-54-52-44-15-6-5-13-42(44)43-14-7-8-16-48(43)55(51)52/h1-31H.
What are the key properties of 3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 729.91 g/mol, XLogP of 14.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,8-dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).