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

C39H22BrN3 — CID 58068414

IUPAC3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESBrc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3nnc4c5ccccc5c5ccccc5n34)ccc1-2
InChIInChI=1S/C39H22BrN3/c40-24-18-20-29-28-19-17-23(37-41-42-38-31-13-2-1-9-25(31)30-12-5-8-16-36(30)43(37)38)21-34(28)39(35(29)22-24)32-14-6-3-10-26(32)27-11-4-7-15-33(27)39/h1-22H
InChIKeyMNSIRYDRLVHHOP-UHFFFAOYSA-N
MW612.53 g/mol
LogP9.81
Rot. Bonds1

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

3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068414) has the molecular formula C39H22BrN3 and a molecular weight of 612.53 g/mol. Its IUPAC name is 3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068414
Molecular FormulaC39H22BrN3
Molecular Weight612.53 g/mol
Exact Mass611.10
IUPAC Name3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESBrc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3nnc4c5ccccc5c5ccccc5n34)ccc1-2
InChIInChI=1S/C39H22BrN3/c40-24-18-20-29-28-19-17-23(37-41-42-38-31-13-2-1-9-25(31)30-12-5-8-16-36(30)43(37)38)21-34(28)39(35(29)22-24)32-14-6-3-10-26(32)27-11-4-7-15-33(27)39/h1-22H
InChIKeyMNSIRYDRLVHHOP-UHFFFAOYSA-N
XLogP9.81
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 59.81
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

7-bromo-3-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068831
3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068624
7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58069032
2',7'-dibromo-9,9'-spirobi[fluorene]
CID 15544767
3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068557
2'-bromo-7'-naphthalen-1-yl-9,9'-spirobi[fluorene]
CID 130452820
22-(7'-phenyl-9,9'-spirobi[fluorene]-2'-yl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene
CID 135212722
2-[4-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)phenyl]-1-phenylbenzimidazole
CID 130287427
9-[4-[7'-(4-carbazol-9-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59217021
2'-(4-bromophenyl)-7'-phenyl-9,9'-spirobi[fluorene]
CID 142716244
3-(4-carbazol-9-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068799
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

Frequently Asked Questions

What is the IUPAC name of 3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068414) is 3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is Brc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3nnc4c5ccccc5c5ccccc5n34)ccc1-2.
What is the InChIKey of 3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is MNSIRYDRLVHHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22BrN3/c40-24-18-20-29-28-19-17-23(37-41-42-38-31-13-2-1-9-25(31)30-12-5-8-16-36(30)43(37)38)21-34(28)39(35(29)22-24)32-14-6-3-10-26(32)27-11-4-7-15-33(27)39/h1-22H.
What are the key properties of 3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 612.53 g/mol, XLogP of 9.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).