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)

C158H174OS — CID 165040685

IUPAC1-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)
SMILESCC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc2oc3ccccc3c12.CC(C)(C)c1cccc2sc3ccccc3c12.CC(C)(C)c1ccccc1-c1ccccc1.CC(C)(C)c1ccccc1-c1ccccc1
InChIInChI=1S/C16H16O.C16H16S.7C16H18.C14H16/c2*1-16(2,3)12-8-6-10-14-15(12)11-7-4-5-9-13(11)17-14;2*1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13;3*1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13;2*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13/h2*4-10H,1-3H3;7*4-12H,1-3H3;4-10H,1-3H3
InChIKeyOBTMQMMZTXEPRV-UHFFFAOYSA-N
MW2121.20 g/mol
LogP46.93
Rot. Bonds7

About 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)

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) (PubChem CID 165040685) has the molecular formula C158H174OS and a molecular weight of 2121.20 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-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)
PubChem CID165040685
Molecular FormulaC158H174OS
Molecular Weight2121.20 g/mol
Exact Mass2119.33
IUPAC Name1-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)
SMILESCC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc2oc3ccccc3c12.CC(C)(C)c1cccc2sc3ccccc3c12.CC(C)(C)c1ccccc1-c1ccccc1.CC(C)(C)c1ccccc1-c1ccccc1
InChIInChI=1S/C16H16O.C16H16S.7C16H18.C14H16/c2*1-16(2,3)12-8-6-10-14-15(12)11-7-4-5-9-13(11)17-14;2*1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13;3*1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13;2*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13/h2*4-10H,1-3H3;7*4-12H,1-3H3;4-10H,1-3H3
InChIKeyOBTMQMMZTXEPRV-UHFFFAOYSA-N
XLogP46.93
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms160
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002121.20
LogP ≤ 546.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-butyl-9-(3,5-ditert-butylphenyl)dibenzothiophene;1-(2-tert-butylphenyl)dibenzofuran;4-(2-tert-butylphenyl)dibenzofuran;1-(2-tert-butyl-3-phenylphenyl)dibenzofuran;4-(2-tert-butyl-3-phenylphenyl)dibenzofuran
CID 165087419
2-dibenzofuran-4-yl-4-dibenzothiophen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 163883122
4-(6-dibenzofuran-3-ylnaphthalen-2-yl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)aniline
CID 164835642
2-dibenzothiophen-1-yl-4-(3-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166741653
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(4-naphthalen-2-ylphenyl)phenyl]dibenzofuran-3-amine
CID 167325717
N-(4-dibenzofuran-1-ylphenyl)-1-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177281313
1-[3-(3-tert-butyl-5-phenylphenyl)phenyl]dibenzothiophene
CID 170133675
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(7-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166743486
N-(4-dibenzofuran-1-ylphenyl)-4-(3-dibenzothiophen-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)aniline
CID 164835622
6-tert-butyl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-(4-phenanthren-9-ylphenyl)dibenzofuran-4-amine;N-dibenzothiophen-3-yl-N-(4-phenanthren-9-ylphenyl)dibenzofuran-4-amine;N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 159129251
1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene
CID 164821864

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc2oc3ccccc3c12.CC(C)(C)c1cccc2sc3ccccc3c12.CC(C)(C)c1ccccc1-c1ccccc1.CC(C)(C)c1ccccc1-c1ccccc1.
What is the InChIKey of 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)?
The InChIKey is OBTMQMMZTXEPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O.C16H16S.7C16H18.C14H16/c2*1-16(2,3)12-8-6-10-14-15(12)11-7-4-5-9-13(11)17-14;2*1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13;3*1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13;2*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13/h2*4-10H,1-3H3;7*4-12H,1-3H3;4-10H,1-3H3.
What are the key properties of 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)?
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) has a molecular weight of 2121.20 g/mol, XLogP of 46.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 165040685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).