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
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4sc5c(-c6ccc(-c7nnc8c9ccccc9ccn78)cc6)cc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c4c3)cc21
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
MW1056.31 g/mol
LogP19.61
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 1056.31 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 Weight1056.31 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
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4sc5c(-c6ccc(-c7nnc8c9ccccc9ccn78)cc6)cc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c4c3)cc21
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
XLogP19.61
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.31
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,8-Dinaphthalen-2-yldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068413
3-[4-[2,8-Di(butan-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068425
3-(7-Dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068429
3-[4-(2-Dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068448
3-[4-(2,8-Dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068463
3-(4-Dibenzothiophen-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068464
7-(3-Dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068467
3-(4-Dibenzothiophen-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068471
3-(2-Dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068476
3-(4-Dibenzothiophen-4-ylphenyl)-7-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068491
3-(7-Dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068493
3-(4-Dibenzothiophen-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068499

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 c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4sc5c(-c6ccc(-c7nnc8c9ccccc9ccn78)cc6)cc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c4c3)cc21.
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 1056.31 g/mol, XLogP of 19.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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).