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

C47H31N3S — CID 58068464

IUPAC3-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3c3nnc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)n43)cc21
InChIInChI=1S/C47H31N3S/c1-47(2)40-16-7-5-11-34(40)35-24-22-31(27-41(35)47)30-23-25-42-39(26-30)33-10-3-4-13-38(33)46-49-48-45(50(42)46)29-20-18-28(19-21-29)32-14-9-15-37-36-12-6-8-17-43(36)51-44(32)37/h3-27H,1-2H3
InChIKeyRDUZNCWCPJXQCM-UHFFFAOYSA-N
MW669.85 g/mol
LogP12.71
Rot. Bonds3

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

3-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068464) has the molecular formula C47H31N3S and a molecular weight of 669.85 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068464
Molecular FormulaC47H31N3S
Molecular Weight669.85 g/mol
Exact Mass669.22
IUPAC Name3-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3c3nnc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)n43)cc21
InChIInChI=1S/C47H31N3S/c1-47(2)40-16-7-5-11-34(40)35-24-22-31(27-41(35)47)30-23-25-42-39(26-30)33-10-3-4-13-38(33)46-49-48-45(50(42)46)29-20-18-28(19-21-29)32-14-9-15-37-36-12-6-8-17-43(36)51-44(32)37/h3-27H,1-2H3
InChIKeyRDUZNCWCPJXQCM-UHFFFAOYSA-N
XLogP12.71
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 512.71
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)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068464) is 3-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3c3nnc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)n43)cc21.
What is the InChIKey of 3-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is RDUZNCWCPJXQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3S/c1-47(2)40-16-7-5-11-34(40)35-24-22-31(27-41(35)47)30-23-25-42-39(26-30)33-10-3-4-13-38(33)46-49-48-45(50(42)46)29-20-18-28(19-21-29)32-14-9-15-37-36-12-6-8-17-43(36)51-44(32)37/h3-27H,1-2H3.
What are the key properties of 3-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
3-(4-dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 669.85 g/mol, XLogP of 12.71, 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)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).