4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran

C38H34OS — CID 170042057

IUPAC4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran
SMILESCC(C)(CCC(C)(C)c1cccc2c1oc1c(-c3ccccc3)cccc12)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C38H34OS/c1-37(2,26-20-21-29-28-14-8-9-19-33(28)40-34(29)24-26)22-23-38(3,4)32-18-11-17-31-30-16-10-15-27(35(30)39-36(31)32)25-12-6-5-7-13-25/h5-21,24H,22-23H2,1-4H3
InChIKeyHHGHRXWACKXZOL-UHFFFAOYSA-N
MW538.76 g/mol
LogP11.66
Rot. Bonds6

About 4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran

4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran (PubChem CID 170042057) has the molecular formula C38H34OS and a molecular weight of 538.76 g/mol. Its IUPAC name is 4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran.

Molecular Properties

Compound Name4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran
PubChem CID170042057
Molecular FormulaC38H34OS
Molecular Weight538.76 g/mol
Exact Mass538.23
IUPAC Name4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran
SMILESCC(C)(CCC(C)(C)c1cccc2c1oc1c(-c3ccccc3)cccc12)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C38H34OS/c1-37(2,26-20-21-29-28-14-8-9-19-33(28)40-34(29)24-26)22-23-38(3,4)32-18-11-17-31-30-16-10-15-27(35(30)39-36(31)32)25-12-6-5-7-13-25/h5-21,24H,22-23H2,1-4H3
InChIKeyHHGHRXWACKXZOL-UHFFFAOYSA-N
XLogP11.66
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-2-[7-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)dibenzothiophen-1-yl]dibenzofuran
CID 170073956
N-phenyl-N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-10-yl)phenyl]dibenzothiophen-3-amine
CID 167402936
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
2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(10-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine
CID 176817755
2-[6,8-di(dibenzothiophen-3-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 137496709
2-(6-dibenzofuran-4-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazine
CID 154949233
3-(2-methyl-3-phenylphenyl)dibenzothiophene
CID 146397483
N-naphthalen-2-yl-N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-10-yl)phenyl]dibenzothiophen-3-amine
CID 167144638
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
N-(4-dibenzothiophen-3-ylphenyl)-6-phenyl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-4-amine
CID 167397227
2,4-ditert-butyl-6-(4-methylphenyl)dibenzofuran
CID 176635328
N-dibenzothiophen-2-yl-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 167396326

Frequently Asked Questions

What is the IUPAC name of 4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran?
The IUPAC name of 4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran (CID 170042057) is 4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran.
What is the SMILES notation for 4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran?
The canonical SMILES for 4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran is CC(C)(CCC(C)(C)c1cccc2c1oc1c(-c3ccccc3)cccc12)c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran?
The InChIKey is HHGHRXWACKXZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34OS/c1-37(2,26-20-21-29-28-14-8-9-19-33(28)40-34(29)24-26)22-23-38(3,4)32-18-11-17-31-30-16-10-15-27(35(30)39-36(31)32)25-12-6-5-7-13-25/h5-21,24H,22-23H2,1-4H3.
What are the key properties of 4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran?
4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran has a molecular weight of 538.76 g/mol, XLogP of 11.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran is sourced from PubChem (CID 170042057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).