1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine

C31H29NOS — CID 167069135

IUPAC1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine
SMILESCC(C)(CCC(C)(C)c1nccc2c1oc1ccccc12)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C31H29NOS/c1-30(2,20-13-14-27-24(19-20)22-10-6-8-12-26(22)34-27)16-17-31(3,4)29-28-23(15-18-32-29)21-9-5-7-11-25(21)33-28/h5-15,18-19H,16-17H2,1-4H3
InChIKeyVRLLSSZLSYVTIY-UHFFFAOYSA-N
MW463.65 g/mol
LogP9.38
Rot. Bonds5

About 1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine

1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine (PubChem CID 167069135) has the molecular formula C31H29NOS and a molecular weight of 463.65 g/mol. Its IUPAC name is 1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine
PubChem CID167069135
Molecular FormulaC31H29NOS
Molecular Weight463.65 g/mol
Exact Mass463.20
IUPAC Name1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine
SMILESCC(C)(CCC(C)(C)c1nccc2c1oc1ccccc12)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C31H29NOS/c1-30(2,20-13-14-27-24(19-20)22-10-6-8-12-26(22)34-27)16-17-31(3,4)29-28-23(15-18-32-29)21-9-5-7-11-25(21)33-28/h5-15,18-19H,16-17H2,1-4H3
InChIKeyVRLLSSZLSYVTIY-UHFFFAOYSA-N
XLogP9.38
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine with MolForge

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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
3-dibenzofuran-2-yl-3-methylbutan-1-ol
CID 79838391
1-tert-butyldibenzofuran;3-tert-butyldibenzofuran;4-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butyldibenzothiophene;3-tert-butyldibenzothiophene;4-tert-butyldibenzothiophene
CID 163769384
4-(5-dibenzothiophen-3-yl-2,5-dimethylhexan-2-yl)-6-phenyldibenzofuran
CID 170042057
11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine)
CID 159340478
3-(2,5-dimethyl-5-naphthalen-2-ylhexan-2-yl)dibenzofuran
CID 167154926
3-dibenzofuran-4-yl-[1]benzothiolo[3,2-c]pyridine
CID 170531478
2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525
4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine
CID 155078239
8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline
CID 118566739
7-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 142487804
4-(14-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzofuran;2-(6-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzothiophene;2-(6-dibenzothiophen-4-yltetraphenylen-2-yl)dibenzothiophene
CID 160970567

Frequently Asked Questions

What is the IUPAC name of 1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine (CID 167069135) is 1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine is CC(C)(CCC(C)(C)c1nccc2c1oc1ccccc12)c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine?
The InChIKey is VRLLSSZLSYVTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NOS/c1-30(2,20-13-14-27-24(19-20)22-10-6-8-12-26(22)34-27)16-17-31(3,4)29-28-23(15-18-32-29)21-9-5-7-11-25(21)33-28/h5-15,18-19H,16-17H2,1-4H3.
What are the key properties of 1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine?
1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine has a molecular weight of 463.65 g/mol, XLogP of 9.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-dibenzothiophen-2-yl-2,5-dimethylhexan-2-yl)-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 167069135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).