3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene

C43H26S3 — CID 167606627

IUPAC3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene
SMILESc1ccc(Cc2ccc3c(sc4c(-c5ccc6sc7ccccc7c6c5)cccc43)c2-c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C43H26S3/c1-2-9-26(10-3-1)23-28-18-21-35-34-14-8-13-30(27-19-22-39-36(24-27)32-12-5-7-16-38(32)44-39)42(34)46-43(35)41(28)29-17-20-33-31-11-4-6-15-37(31)45-40(33)25-29/h1-22,24-25H,23H2
InChIKeyGHPNUOBHSLHWLF-UHFFFAOYSA-N
MW638.88 g/mol
LogP13.72
Rot. Bonds4

About 3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene

3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene (PubChem CID 167606627) has the molecular formula C43H26S3 and a molecular weight of 638.88 g/mol. Its IUPAC name is 3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene.

Molecular Properties

Compound Name3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene
PubChem CID167606627
Molecular FormulaC43H26S3
Molecular Weight638.88 g/mol
Exact Mass638.12
IUPAC Name3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene
SMILESc1ccc(Cc2ccc3c(sc4c(-c5ccc6sc7ccccc7c6c5)cccc43)c2-c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C43H26S3/c1-2-9-26(10-3-1)23-28-18-21-35-34-14-8-13-30(27-19-22-39-36(24-27)32-12-5-7-16-38(32)44-39)42(34)46-43(35)41(28)29-17-20-33-31-11-4-6-15-37(31)45-40(33)25-29/h1-22,24-25H,23H2
InChIKeyGHPNUOBHSLHWLF-UHFFFAOYSA-N
XLogP13.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.88
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-2-yl-6-phenyl-2-[4-[(4-phenylphenyl)methyl]phenyl]dibenzothiophene
CID 148698992
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
1-benzyl-8-naphthalen-1-yldibenzothiophene
CID 142353008
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-6-triphenylen-2-yldibenzothiophene
CID 134507763
3-dibenzothiophen-2-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-3-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 159995207
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
4-[3-[9-phenyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261875
2-dibenzothiophen-3-yl-4-[4-(8-phenyldibenzothiophen-4-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850235
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
1-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;2-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;3-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;4-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 163477689

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene?
The IUPAC name of 3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene (CID 167606627) is 3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene.
What is the SMILES notation for 3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene?
The canonical SMILES for 3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene is c1ccc(Cc2ccc3c(sc4c(-c5ccc6sc7ccccc7c6c5)cccc43)c2-c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of 3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene?
The InChIKey is GHPNUOBHSLHWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26S3/c1-2-9-26(10-3-1)23-28-18-21-35-34-14-8-13-30(27-19-22-39-36(24-27)32-12-5-7-16-38(32)44-39)42(34)46-43(35)41(28)29-17-20-33-31-11-4-6-15-37(31)45-40(33)25-29/h1-22,24-25H,23H2.
What are the key properties of 3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene?
3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene has a molecular weight of 638.88 g/mol, XLogP of 13.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene is sourced from PubChem (CID 167606627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).