3-[4-[2,8-Bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

C78H45N3S — CID 58068416

IUPAC3-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESC1=CC=C2C(=C1)C=CN3C2=NN=C3C4=CC=C(C=C4)C5=CC(=CC6=C5SC7=C6C=C(C=C7)C8=CC9=C(C=C8)C1=CC=CC=C1C91C2=CC=CC=C2C2=CC=CC=C12)C1=CC2=C(C=C1)C1=CC=CC=C1C21C2=CC=CC=C2C2=CC=CC=C12
InChIInChI=1S/C78H45N3S/c1-2-16-53-46(15-1)39-40-81-75(79-80-76(53)81)48-31-29-47(30-32-48)62-42-52(51-34-37-61-59-22-8-14-28-70(59)78(72(61)45-51)67-25-11-5-19-56(67)57-20-6-12-26-68(57)78)43-64-63-41-49(35-38-73(63)82-74(62)64)50-33-36-60-58-21-7-13-27-69(58)77(71(60)44-50)65-23-9-3-17-54(65)55-18-4-10-24-66(55)77/h1-45H
InChIKeyCVJSGUVYADHEOW-UHFFFAOYSA-N
MW1056.30 g/mol
LogP20.20
Rot. Bonds4

About 3-[4-[2,8-Bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

3-[4-[2,8-Bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068416) has the molecular formula C78H45N3S and a molecular weight of 1056.30 g/mol. Its IUPAC name is 3-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-[4-[2,8-Bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068416
Molecular FormulaC78H45N3S
Molecular Weight1056.30 g/mol
Exact Mass1055.33
IUPAC Name3-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESC1=CC=C2C(=C1)C=CN3C2=NN=C3C4=CC=C(C=C4)C5=CC(=CC6=C5SC7=C6C=C(C=C7)C8=CC9=C(C=C8)C1=CC=CC=C1C91C2=CC=CC=C2C2=CC=CC=C12)C1=CC2=C(C=C1)C1=CC=CC=C1C21C2=CC=CC=C2C2=CC=CC=C12
InChIInChI=1S/C78H45N3S/c1-2-16-53-46(15-1)39-40-81-75(79-80-76(53)81)48-31-29-47(30-32-48)62-42-52(51-34-37-61-59-22-8-14-28-70(59)78(72(61)45-51)67-25-11-5-19-56(67)57-20-6-12-26-68(57)78)43-64-63-41-49(35-38-73(63)82-74(62)64)50-33-36-60-58-21-7-13-27-69(58)77(71(60)44-50)65-23-9-3-17-54(65)55-18-4-10-24-66(55)77/h1-45H
InChIKeyCVJSGUVYADHEOW-UHFFFAOYSA-N
XLogP20.20
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms82
Complexity2240

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.30
LogP ≤ 520.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,8-Bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-[4-[2,8-Bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068416) is 3-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-[4-[2,8-Bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-[4-[2,8-Bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is C1=CC=C2C(=C1)C=CN3C2=NN=C3C4=CC=C(C=C4)C5=CC(=CC6=C5SC7=C6C=C(C=C7)C8=CC9=C(C=C8)C1=CC=CC=C1C91C2=CC=CC=C2C2=CC=CC=C12)C1=CC2=C(C=C1)C1=CC=CC=C1C21C2=CC=CC=C2C2=CC=CC=C12.
What is the InChIKey of 3-[4-[2,8-Bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is CVJSGUVYADHEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H45N3S/c1-2-16-53-46(15-1)39-40-81-75(79-80-76(53)81)48-31-29-47(30-32-48)62-42-52(51-34-37-61-59-22-8-14-28-70(59)78(72(61)45-51)67-25-11-5-19-56(67)57-20-6-12-26-68(57)78)43-64-63-41-49(35-38-73(63)82-74(62)64)50-33-36-60-58-21-7-13-27-69(58)77(71(60)44-50)65-23-9-3-17-54(65)55-18-4-10-24-66(55)77/h1-45H.
What are the key properties of 3-[4-[2,8-Bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
3-[4-[2,8-Bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 1056.30 g/mol, XLogP of 20.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,8-Bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).