6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran

C48H44OS2 — CID 170073956

IUPAC6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran
SMILESCC(C)(C)c1cccc2c1oc1ccc(-c3cccc4sc5cc(C(C)(C)CCC(C)(C)c6ccc7sc8ccccc8c7c6)ccc5c34)cc12
InChIInChI=1S/C48H44OS2/c1-46(2,3)38-15-10-14-34-36-26-29(18-22-39(36)49-45(34)38)32-13-11-17-42-44(32)35-21-19-31(28-43(35)51-42)48(6,7)25-24-47(4,5)30-20-23-41-37(27-30)33-12-8-9-16-40(33)50-41/h8-23,26-28H,24-25H2,1-7H3
InChIKeyONSCUKASNIMQEI-UHFFFAOYSA-N
MW701.01 g/mol
LogP15.32
Rot. Bonds6

About 6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran

6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran (PubChem CID 170073956) has the molecular formula C48H44OS2 and a molecular weight of 701.01 g/mol. Its IUPAC name is 6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran.

Molecular Properties

Compound Name6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran
PubChem CID170073956
Molecular FormulaC48H44OS2
Molecular Weight701.01 g/mol
Exact Mass700.28
IUPAC Name6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran
SMILESCC(C)(C)c1cccc2c1oc1ccc(-c3cccc4sc5cc(C(C)(C)CCC(C)(C)c6ccc7sc8ccccc8c7c6)ccc5c34)cc12
InChIInChI=1S/C48H44OS2/c1-46(2,3)38-15-10-14-34-36-26-29(18-22-39(36)49-45(34)38)32-13-11-17-42-44(32)35-21-19-31(28-43(35)51-42)48(6,7)25-24-47(4,5)30-20-23-41-37(27-30)33-12-8-9-16-40(33)50-41/h8-23,26-28H,24-25H2,1-7H3
InChIKeyONSCUKASNIMQEI-UHFFFAOYSA-N
XLogP15.32
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.01
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran
CID 170042057
tert-butylbenzene;1-tert-butyldibenzofuran;2-tert-butyldibenzofuran;3-tert-butyldibenzofuran;4-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butyldibenzothiophene;3-tert-butyldibenzothiophene;4-tert-butyldibenzothiophene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene
CID 159707731
1-tert-butyldibenzofuran;3-tert-butyldibenzofuran;4-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butyldibenzothiophene;3-tert-butyldibenzothiophene;4-tert-butyldibenzothiophene
CID 163769384
1-tert-butyldibenzofuran;2-tert-butyldibenzofuran;3-tert-butyldibenzofuran;4-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butyldibenzothiophene;3-tert-butyldibenzothiophene;4-tert-butyldibenzothiophene;6-tert-butylnaphtho[2,1-b][1]benzofuran;6-tert-butylnaphtho[2,1-b][1]benzothiole;4-tert-butyl-1-phenyldibenzofuran;4-tert-butyl-1-phenyldibenzothiophene
CID 160869502
6-dibenzothiophen-2-yl-2-[3-(4-phenylphenyl)phenyl]dibenzofuran
CID 118349956
6-tert-butyl-[1]benzofuro[2,3-b]pyridine;4-tert-butyl-6-phenyldibenzofuran;6-tert-butyl-1-phenyldibenzofuran;6-tert-butyl-2-phenyldibenzofuran;6-tert-butyl-3-phenyldibenzofuran;4-tert-butyl-6-phenyldibenzothiophene;6-tert-butyl-1-phenyldibenzothiophene;6-tert-butyl-2-phenyldibenzothiophene;6-tert-butyl-3-phenyldibenzothiophene;methane
CID 158591449
1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 167069135
1-tert-butyl-6-phenyldibenzofuran;1-tert-butyl-7-phenyldibenzofuran;2-tert-butyl-6-phenyldibenzofuran;2-tert-butyl-7-phenyldibenzofuran;3-tert-butyl-7-phenyldibenzofuran;6-tert-butyl-2-phenyldibenzofuran;6-tert-butyl-3-phenyldibenzofuran
CID 165019061
3-dibenzofuran-4-yl-7-(4-dibenzothiophen-2-ylphenyl)dibenzofuran;2-[3-[7-(4-dibenzofuran-2-ylphenyl)dibenzothiophen-3-yl]phenyl]dibenzofuran;2-[3-(7-dibenzothiophen-3-yldibenzothiophen-3-yl)phenyl]dibenzofuran;3-dibenzothiophen-3-yl-7-(1-phenyldibenzothiophen-3-yl)dibenzofuran
CID 165104594
2,6-bis(10-dibenzothiophen-1-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-3-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran;8-[10-[6-(10-naphtho[1,2-b][1]benzofuran-8-ylanthracen-9-yl)dibenzofuran-2-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 162050752
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-1-yldibenzofuran-4-yl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 168908573
3-dibenzofuran-4-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-1-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;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
CID 164972458

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran?
The IUPAC name of 6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran (CID 170073956) is 6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran.
What is the SMILES notation for 6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran?
The canonical SMILES for 6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran is CC(C)(C)c1cccc2c1oc1ccc(-c3cccc4sc5cc(C(C)(C)CCC(C)(C)c6ccc7sc8ccccc8c7c6)ccc5c34)cc12.
What is the InChIKey of 6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran?
The InChIKey is ONSCUKASNIMQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44OS2/c1-46(2,3)38-15-10-14-34-36-26-29(18-22-39(36)49-45(34)38)32-13-11-17-42-44(32)35-21-19-31(28-43(35)51-42)48(6,7)25-24-47(4,5)30-20-23-41-37(27-30)33-12-8-9-16-40(33)50-41/h8-23,26-28H,24-25H2,1-7H3.
What are the key properties of 6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran?
6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran has a molecular weight of 701.01 g/mol, XLogP of 15.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran is sourced from PubChem (CID 170073956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).