3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline

C41H24IN3 — CID 58068433

IUPAC3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESIc1ccc(-c2nnc3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cn23)cc1
InChIInChI=1S/C41H24IN3/c42-27-20-17-25(18-21-27)39-43-44-40-33-13-2-1-9-28(33)34(24-45(39)40)26-19-22-32-31-12-5-8-16-37(31)41(38(32)23-26)35-14-6-3-10-29(35)30-11-4-7-15-36(30)41/h1-24H
InChIKeyDLQBVUDFJOBISJ-UHFFFAOYSA-N
MW685.57 g/mol
LogP10.16
Rot. Bonds2

About 3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline

3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068433) has the molecular formula C41H24IN3 and a molecular weight of 685.57 g/mol. Its IUPAC name is 3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068433
Molecular FormulaC41H24IN3
Molecular Weight685.57 g/mol
Exact Mass685.10
IUPAC Name3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESIc1ccc(-c2nnc3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cn23)cc1
InChIInChI=1S/C41H24IN3/c42-27-20-17-25(18-21-27)39-43-44-40-33-13-2-1-9-28(33)34(24-45(39)40)26-19-22-32-31-12-5-8-16-37(31)41(38(32)23-26)35-14-6-3-10-29(35)30-11-4-7-15-36(30)41/h1-24H
InChIKeyDLQBVUDFJOBISJ-UHFFFAOYSA-N
XLogP10.16
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.57
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068433) is 3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline is Ic1ccc(-c2nnc3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cn23)cc1.
What is the InChIKey of 3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is DLQBVUDFJOBISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24IN3/c42-27-20-17-25(18-21-27)39-43-44-40-33-13-2-1-9-28(33)34(24-45(39)40)26-19-22-32-31-12-5-8-16-37(31)41(38(32)23-26)35-14-6-3-10-29(35)30-11-4-7-15-36(30)41/h1-24H.
What are the key properties of 3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 685.57 g/mol, XLogP of 10.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).