6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline

C36H25NS — CID 129134319

IUPAC6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
SMILESCC1(C)c2ccccc2-c2cc(-c3cccc(-c4nc5ccccc5c5sc6ccccc6c45)c3)ccc21
InChIInChI=1S/C36H25NS/c1-36(2)29-15-6-3-12-25(29)28-21-23(18-19-30(28)36)22-10-9-11-24(20-22)34-33-27-14-5-8-17-32(27)38-35(33)26-13-4-7-16-31(26)37-34/h3-21H,1-2H3
InChIKeyFXXSUIXCFOVNFH-UHFFFAOYSA-N
MW503.67 g/mol
LogP10.24
Rot. Bonds2

About 6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline

6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 129134319) has the molecular formula C36H25NS and a molecular weight of 503.67 g/mol. Its IUPAC name is 6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
PubChem CID129134319
Molecular FormulaC36H25NS
Molecular Weight503.67 g/mol
Exact Mass503.17
IUPAC Name6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
SMILESCC1(C)c2ccccc2-c2cc(-c3cccc(-c4nc5ccccc5c5sc6ccccc6c45)c3)ccc21
InChIInChI=1S/C36H25NS/c1-36(2)29-15-6-3-12-25(29)28-21-23(18-19-30(28)36)22-10-9-11-24(20-22)34-33-27-14-5-8-17-32(27)38-35(33)26-13-4-7-16-31(26)37-34/h3-21H,1-2H3
InChIKeyFXXSUIXCFOVNFH-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

5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 129134380
6-(3-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]quinoline;6-(3-dibenzothiophen-2-ylphenyl)-[1]benzothiolo[2,3-c]quinoline;6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159380572
7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009833
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163985838
2-(4-dibenzothiophen-1-ylphenyl)-3-(9,9-dimethylfluoren-2-yl)quinoxaline
CID 164985271
11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513495
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085889
6-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[2-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163617081
14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513055
3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158165735
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 170680805

Frequently Asked Questions

What is the IUPAC name of 6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline (CID 129134319) is 6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline is CC1(C)c2ccccc2-c2cc(-c3cccc(-c4nc5ccccc5c5sc6ccccc6c45)c3)ccc21.
What is the InChIKey of 6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is FXXSUIXCFOVNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25NS/c1-36(2)29-15-6-3-12-25(29)28-21-23(18-19-30(28)36)22-10-9-11-24(20-22)34-33-27-14-5-8-17-32(27)38-35(33)26-13-4-7-16-31(26)37-34/h3-21H,1-2H3.
What are the key properties of 6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?
6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline 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 6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 129134319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).