5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline

C36H25NS — CID 129134380

IUPAC5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
SMILESCC1(C)c2ccccc2-c2cc(-c3cccc(-c4nc5sc6ccccc6c5c5ccccc45)c3)ccc21
InChIInChI=1S/C36H25NS/c1-36(2)30-16-7-5-12-25(30)29-21-23(18-19-31(29)36)22-10-9-11-24(20-22)34-27-14-4-3-13-26(27)33-28-15-6-8-17-32(28)38-35(33)37-34/h3-21H,1-2H3
InChIKeyMFHUUTJFBDVYLV-UHFFFAOYSA-N
MW503.67 g/mol
LogP10.24
Rot. Bonds2

About 5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline

5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 129134380) has the molecular formula C36H25NS and a molecular weight of 503.67 g/mol. Its IUPAC name is 5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

Compound Name5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
PubChem CID129134380
Molecular FormulaC36H25NS
Molecular Weight503.67 g/mol
Exact Mass503.17
IUPAC Name5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
SMILESCC1(C)c2ccccc2-c2cc(-c3cccc(-c4nc5sc6ccccc6c5c5ccccc45)c3)ccc21
InChIInChI=1S/C36H25NS/c1-36(2)30-16-7-5-12-25(30)29-21-23(18-19-31(29)36)22-10-9-11-24(20-22)34-27-14-4-3-13-26(27)33-28-15-6-8-17-32(28)38-35(33)37-34/h3-21H,1-2H3
InChIKeyMFHUUTJFBDVYLV-UHFFFAOYSA-N
XLogP10.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129134319
5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 163553060
4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 166902108
2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 163218384
2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166902931
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 170680805
2,3,5-triphenyl-6-[3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]pyrazine
CID 166901883
CID 166902290
CID 166902290
8-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-(3-dibenzothiophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-(4-dibenzothiophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 157355866
CID 166903026
CID 166903026
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5,5-dimethylindeno[1,2-b]pyridine
CID 66594001
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
The IUPAC name of 5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline (CID 129134380) is 5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline.
What is the SMILES notation for 5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
The canonical SMILES for 5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline is CC1(C)c2ccccc2-c2cc(-c3cccc(-c4nc5sc6ccccc6c5c5ccccc45)c3)ccc21.
What is the InChIKey of 5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
The InChIKey is MFHUUTJFBDVYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25NS/c1-36(2)30-16-7-5-12-25(30)29-21-23(18-19-31(29)36)22-10-9-11-24(20-22)34-27-14-4-3-13-26(27)33-28-15-6-8-17-32(28)38-35(33)37-34/h3-21H,1-2H3.
What are the key properties of 5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 503.67 g/mol, XLogP of 10.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 129134380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).