4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene

C39H34N4S — CID 118873696

IUPAC4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene
SMILESCC(C)(C)c1cc2c(n1-c1ccc3sc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c1)-n1nccc1CCCC2
InChIInChI=1S/C39H34N4S/c1-39(2,3)37-22-25-10-4-5-11-26-20-21-40-43(26)38(25)42(37)28-17-19-36-32(24-28)31-23-27(16-18-35(31)44-36)41-33-14-8-6-12-29(33)30-13-7-9-15-34(30)41/h6-9,12-24H,4-5,10-11H2,1-3H3
InChIKeyKLWWZJSHDMNWSH-UHFFFAOYSA-N
MW590.80 g/mol
LogP10.30
Rot. Bonds2

About 4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene

4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene (PubChem CID 118873696) has the molecular formula C39H34N4S and a molecular weight of 590.80 g/mol. Its IUPAC name is 4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene.

Molecular Properties

Compound Name4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene
PubChem CID118873696
Molecular FormulaC39H34N4S
Molecular Weight590.80 g/mol
Exact Mass590.25
IUPAC Name4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene
SMILESCC(C)(C)c1cc2c(n1-c1ccc3sc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c1)-n1nccc1CCCC2
InChIInChI=1S/C39H34N4S/c1-39(2,3)37-22-25-10-4-5-11-26-20-21-40-43(26)38(25)42(37)28-17-19-36-32(24-28)31-23-27(16-18-35(31)44-36)41-33-14-8-6-12-29(33)30-13-7-9-15-34(30)41/h6-9,12-24H,4-5,10-11H2,1-3H3
InChIKeyKLWWZJSHDMNWSH-UHFFFAOYSA-N
XLogP10.30
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 59359272
CID 59359272
6-Carbazol-9-yl-1-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
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1-Carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
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1-Carbazol-9-yl-6-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene?
The IUPAC name of 4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene (CID 118873696) is 4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene.
What is the SMILES notation for 4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene?
The canonical SMILES for 4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene is CC(C)(C)c1cc2c(n1-c1ccc3sc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c1)-n1nccc1CCCC2.
What is the InChIKey of 4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene?
The InChIKey is KLWWZJSHDMNWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4S/c1-39(2,3)37-22-25-10-4-5-11-26-20-21-40-43(26)38(25)42(37)28-17-19-36-32(24-28)31-23-27(16-18-35(31)44-36)41-33-14-8-6-12-29(33)30-13-7-9-15-34(30)41/h6-9,12-24H,4-5,10-11H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene?
4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene has a molecular weight of 590.80 g/mol, XLogP of 10.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(8-carbazol-9-yldibenzothiophen-2-yl)-1,3,14-triazatricyclo[9.3.0.02,6]tetradeca-2(6),4,11,13-tetraene is sourced from PubChem (CID 118873696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).