1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran

C32H30OS — CID 138700384

IUPAC1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)oc2cccc(C(C)(C)C)c23)cc2c1sc1ccccc12
InChIInChI=1S/C32H30OS/c1-31(2,3)24-11-9-12-26-29(24)22-15-14-19(18-27(22)33-26)20-16-23-21-10-7-8-13-28(21)34-30(23)25(17-20)32(4,5)6/h7-18H,1-6H3
InChIKeyPPSYTNHACPDKQZ-UHFFFAOYSA-N
MW462.66 g/mol
LogP10.22
Rot. Bonds1

About 1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran

1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran (PubChem CID 138700384) has the molecular formula C32H30OS and a molecular weight of 462.66 g/mol. Its IUPAC name is 1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran.

Molecular Properties

Compound Name1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran
PubChem CID138700384
Molecular FormulaC32H30OS
Molecular Weight462.66 g/mol
Exact Mass462.20
IUPAC Name1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)oc2cccc(C(C)(C)C)c23)cc2c1sc1ccccc12
InChIInChI=1S/C32H30OS/c1-31(2,3)24-11-9-12-26-29(24)22-15-14-19(18-27(22)33-26)20-16-23-21-10-7-8-13-28(21)34-30(23)25(17-20)32(4,5)6/h7-18H,1-6H3
InChIKeyPPSYTNHACPDKQZ-UHFFFAOYSA-N
XLogP10.22
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyldibenzofuran
CID 59078665
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-butyl-7-(4-tert-butyl-9,9-dimethylfluoren-2-yl)dibenzofuran
CID 167063858
2,4-diphenyl-6-[9-[2-(4-phenylphenyl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-1,3,5-triazine
CID 170201721
11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran
CID 176777529
2,4-diphenyl-6-[9-[4-(3-phenylphenyl)dibenzothiophen-2-yl]dibenzofuran-3-yl]-1,3,5-triazine
CID 170201719
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
7-dibenzothiophen-4-yl-1-fluoranthen-3-yldibenzofuran
CID 129100766
2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130288916
2-[3-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176773453
1-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butylnaphthalene;bis(1-tert-butyl-2-phenylbenzene);tris(1-tert-butyl-3-phenylbenzene);bis(1-tert-butyl-4-phenylbenzene)
CID 165040685
2-tert-butyl-7-[3-[7-[4-[2-(3-dibenzothiophen-2-yl-5-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]phenyl]triphenylen-2-yl]-5-methylphenyl]dibenzofuran
CID 155257382

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran?
The IUPAC name of 1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran (CID 138700384) is 1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran.
What is the SMILES notation for 1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran?
The canonical SMILES for 1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran is CC(C)(C)c1cc(-c2ccc3c(c2)oc2cccc(C(C)(C)C)c23)cc2c1sc1ccccc12.
What is the InChIKey of 1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran?
The InChIKey is PPSYTNHACPDKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30OS/c1-31(2,3)24-11-9-12-26-29(24)22-15-14-19(18-27(22)33-26)20-16-23-21-10-7-8-13-28(21)34-30(23)25(17-20)32(4,5)6/h7-18H,1-6H3.
What are the key properties of 1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran?
1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran has a molecular weight of 462.66 g/mol, XLogP of 10.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran is sourced from PubChem (CID 138700384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).