3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole

C28H29NS2 — CID 57379517

IUPAC3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cccs2)s1
InChIInChI=1S/C28H29NS2/c1-27(2,3)18-9-11-22-20(16-18)21-17-19(28(4,5)6)10-12-23(21)29(22)26-14-13-25(31-26)24-8-7-15-30-24/h7-17H,1-6H3
InChIKeyWCSTZCBSKVINOA-UHFFFAOYSA-N
MW443.68 g/mol
LogP9.17
Rot. Bonds2

About 3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole

3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole (PubChem CID 57379517) has the molecular formula C28H29NS2 and a molecular weight of 443.68 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole
PubChem CID57379517
Molecular FormulaC28H29NS2
Molecular Weight443.68 g/mol
Exact Mass443.17
IUPAC Name3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cccs2)s1
InChIInChI=1S/C28H29NS2/c1-27(2,3)18-9-11-22-20(16-18)21-17-19(28(4,5)6)10-12-23(21)29(22)26-14-13-25(31-26)24-8-7-15-30-24/h7-17H,1-6H3
InChIKeyWCSTZCBSKVINOA-UHFFFAOYSA-N
XLogP9.17
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole?
The IUPAC name of 3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole (CID 57379517) is 3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cccs2)s1.
What is the InChIKey of 3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole?
The InChIKey is WCSTZCBSKVINOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NS2/c1-27(2,3)18-9-11-22-20(16-18)21-17-19(28(4,5)6)10-12-23(21)29(22)26-14-13-25(31-26)24-8-7-15-30-24/h7-17H,1-6H3.
What are the key properties of 3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole?
3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole has a molecular weight of 443.68 g/mol, XLogP of 9.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole is sourced from PubChem (CID 57379517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).