3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole

C44H39NS2 — CID 66828435

IUPAC3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole
SMILESCCCCC1=CC=CC2c3cccc(-c4ccc5[nH]c6ccc(-c7cccc8c7sc7c(CCCC)cccc78)cc6c5c4)c3SC12
InChIInChI=1S/C44H39NS2/c1-3-5-11-27-13-7-17-33-35-19-9-15-31(43(35)46-41(27)33)29-21-23-39-37(25-29)38-26-30(22-24-40(38)45-39)32-16-10-20-36-34-18-8-14-28(12-6-4-2)42(34)47-44(32)36/h7-10,13-26,33,41,45H,3-6,11-12H2,1-2H3
InChIKeyXHUDXWFZHVYJIH-UHFFFAOYSA-N
MW645.94 g/mol
LogP13.61
Rot. Bonds8

About 3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole

3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole (PubChem CID 66828435) has the molecular formula C44H39NS2 and a molecular weight of 645.94 g/mol. Its IUPAC name is 3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole.

Molecular Properties

Compound Name3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole
PubChem CID66828435
Molecular FormulaC44H39NS2
Molecular Weight645.94 g/mol
Exact Mass645.25
IUPAC Name3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole
SMILESCCCCC1=CC=CC2c3cccc(-c4ccc5[nH]c6ccc(-c7cccc8c7sc7c(CCCC)cccc78)cc6c5c4)c3SC12
InChIInChI=1S/C44H39NS2/c1-3-5-11-27-13-7-17-33-35-19-9-15-31(43(35)46-41(27)33)29-21-23-39-37(25-29)38-26-30(22-24-40(38)45-39)32-16-10-20-36-34-18-8-14-28(12-6-4-2)42(34)47-44(32)36/h7-10,13-26,33,41,45H,3-6,11-12H2,1-2H3
InChIKeyXHUDXWFZHVYJIH-UHFFFAOYSA-N
XLogP13.61
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.94
LogP ≤ 513.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole?
The IUPAC name of 3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole (CID 66828435) is 3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole.
What is the SMILES notation for 3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole?
The canonical SMILES for 3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole is CCCCC1=CC=CC2c3cccc(-c4ccc5[nH]c6ccc(-c7cccc8c7sc7c(CCCC)cccc78)cc6c5c4)c3SC12.
What is the InChIKey of 3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole?
The InChIKey is XHUDXWFZHVYJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39NS2/c1-3-5-11-27-13-7-17-33-35-19-9-15-31(43(35)46-41(27)33)29-21-23-39-37(25-29)38-26-30(22-24-40(38)45-39)32-16-10-20-36-34-18-8-14-28(12-6-4-2)42(34)47-44(32)36/h7-10,13-26,33,41,45H,3-6,11-12H2,1-2H3.
What are the key properties of 3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole?
3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole has a molecular weight of 645.94 g/mol, XLogP of 13.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butyl-5a,9a-dihydrodibenzothiophen-4-yl)-6-(6-butyldibenzothiophen-4-yl)-9H-carbazole is sourced from PubChem (CID 66828435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).