7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine

C39H24BrN3 — CID 58068831

IUPAC7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESBrc1ccc2c(c1)c1ccccc1c1nnc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n21
InChIInChI=1S/C39H24BrN3/c40-28-20-22-36-33(24-28)29-15-7-8-17-32(29)38-42-41-37(43(36)38)25-19-21-31-30-16-9-10-18-34(30)39(35(31)23-25,26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-24H
InChIKeySYHNFIBCMZTBFH-UHFFFAOYSA-N
MW614.55 g/mol
LogP9.83
Rot. Bonds3

About 7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine

7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068831) has the molecular formula C39H24BrN3 and a molecular weight of 614.55 g/mol. Its IUPAC name is 7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068831
Molecular FormulaC39H24BrN3
Molecular Weight614.55 g/mol
Exact Mass613.12
IUPAC Name7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESBrc1ccc2c(c1)c1ccccc1c1nnc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n21
InChIInChI=1S/C39H24BrN3/c40-28-20-22-36-33(24-28)29-15-7-8-17-32(29)38-42-41-37(43(36)38)25-19-21-31-30-16-9-10-18-34(30)39(35(31)23-25,26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-24H
InChIKeySYHNFIBCMZTBFH-UHFFFAOYSA-N
XLogP9.83
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068414
7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58069032
3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068624
2-bromo-9-(4-methylphenyl)-9-phenylfluorene
CID 58174872
3-(4-dibenzofuran-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine;3-(4-dibenzofuran-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine;3-(4-dibenzofuran-4-ylphenyl)-7-(4-naphthalen-2-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 159150526
3-(4-carbazol-9-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068799
7-methyl-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 123439706
3-bromo-9-(4-methylphenyl)sulfonyl-6-(9-phenylfluoren-9-yl)carbazole
CID 177279524
4-(2-bromo-9-phenylfluoren-9-yl)phenol
CID 146438862
9-(9,9-diphenylfluoren-2-yl)-10-(4-phenylphenyl)anthracene
CID 140792270
3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068777
2-(1-methylnaphthalen-2-yl)-9,9-diphenylfluorene
CID 145303553

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068831) is 7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is Brc1ccc2c(c1)c1ccccc1c1nnc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n21.
What is the InChIKey of 7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is SYHNFIBCMZTBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24BrN3/c40-28-20-22-36-33(24-28)29-15-7-8-17-32(29)38-42-41-37(43(36)38)25-19-21-31-30-16-9-10-18-34(30)39(35(31)23-25,26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-24H.
What are the key properties of 7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 614.55 g/mol, XLogP of 9.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).