7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran

C39H26OS — CID 170286213

IUPAC7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran
SMILESc1ccc(-c2cccc3oc4cc(CCC5c6ccccc6-c6ccc7c(sc8ccccc87)c65)ccc4c23)cc1
InChIInChI=1S/C39H26OS/c1-2-9-25(10-3-1)26-14-8-15-34-37(26)33-20-18-24(23-35(33)40-34)17-19-30-27-11-4-5-12-28(27)31-21-22-32-29-13-6-7-16-36(29)41-39(32)38(30)31/h1-16,18,20-23,30H,17,19H2
InChIKeyGOSUPEFMKABCAM-UHFFFAOYSA-N
MW542.70 g/mol
LogP11.37
Rot. Bonds4

About 7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran

7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran (PubChem CID 170286213) has the molecular formula C39H26OS and a molecular weight of 542.70 g/mol. Its IUPAC name is 7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran.

Molecular Properties

Compound Name7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran
PubChem CID170286213
Molecular FormulaC39H26OS
Molecular Weight542.70 g/mol
Exact Mass542.17
IUPAC Name7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran
SMILESc1ccc(-c2cccc3oc4cc(CCC5c6ccccc6-c6ccc7c(sc8ccccc87)c65)ccc4c23)cc1
InChIInChI=1S/C39H26OS/c1-2-9-25(10-3-1)26-14-8-15-34-37(26)33-20-18-24(23-35(33)40-34)17-19-30-27-11-4-5-12-28(27)31-21-22-32-29-13-6-7-16-36(29)41-39(32)38(30)31/h1-16,18,20-23,30H,17,19H2
InChIKeyGOSUPEFMKABCAM-UHFFFAOYSA-N
XLogP11.37
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 176773463
7-dibenzothiophen-4-yl-1-fluoranthen-3-yldibenzofuran
CID 129100766
2-(7-naphtho[1,2-b][1]benzothiol-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741125
2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146520081
2-[3-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176773453
2-dibenzothiophen-4-yl-6-phenyl-4-(9-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170187158
N,N-bis(4-dibenzofuran-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)aniline
CID 164835607
N-[(9-phenyldibenzofuran-3-yl)methyl]methanimine
CID 162363450
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164990906
N-(4-dibenzofuran-1-ylphenyl)-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-4-amine
CID 167234327
N-dibenzofuran-1-yl-N-(3-phenyldibenzothiophen-4-yl)dibenzofuran-1-amine
CID 171435164
2-(7-dibenzofuran-1-yldibenzothiophen-4-yl)-4,6-diphenylpyrimidine
CID 166952761

Frequently Asked Questions

What is the IUPAC name of 7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran?
The IUPAC name of 7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran (CID 170286213) is 7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran.
What is the SMILES notation for 7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran?
The canonical SMILES for 7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran is c1ccc(-c2cccc3oc4cc(CCC5c6ccccc6-c6ccc7c(sc8ccccc87)c65)ccc4c23)cc1.
What is the InChIKey of 7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran?
The InChIKey is GOSUPEFMKABCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26OS/c1-2-9-25(10-3-1)26-14-8-15-34-37(26)33-20-18-24(23-35(33)40-34)17-19-30-27-11-4-5-12-28(27)31-21-22-32-29-13-6-7-16-36(29)41-39(32)38(30)31/h1-16,18,20-23,30H,17,19H2.
What are the key properties of 7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran?
7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran has a molecular weight of 542.70 g/mol, XLogP of 11.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran is sourced from PubChem (CID 170286213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).