8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole

C36H36N2S2 — CID 70802099

IUPAC8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole
SMILESCCC(C)c1ccc(-c2ccc3c(c2)c2cc4c(cc2n3C)c2cc(-c3ccc(C(C)(C)C)s3)ccc2n4C)s1
InChIInChI=1S/C36H36N2S2/c1-8-21(2)32-13-14-33(39-32)22-9-11-28-24(17-22)26-19-31-27(20-30(26)37(28)6)25-18-23(10-12-29(25)38(31)7)34-15-16-35(40-34)36(3,4)5/h9-21H,8H2,1-7H3
InChIKeyDJHDWNAMIALKRX-UHFFFAOYSA-N
MW560.83 g/mol
LogP11.24
Rot. Bonds4

About 8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole

8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole (PubChem CID 70802099) has the molecular formula C36H36N2S2 and a molecular weight of 560.83 g/mol. Its IUPAC name is 8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole.

Molecular Properties

Compound Name8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole
PubChem CID70802099
Molecular FormulaC36H36N2S2
Molecular Weight560.83 g/mol
Exact Mass560.23
IUPAC Name8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole
SMILESCCC(C)c1ccc(-c2ccc3c(c2)c2cc4c(cc2n3C)c2cc(-c3ccc(C(C)(C)C)s3)ccc2n4C)s1
InChIInChI=1S/C36H36N2S2/c1-8-21(2)32-13-14-33(39-32)22-9-11-28-24(17-22)26-19-31-27(20-30(26)37(28)6)25-18-23(10-12-29(25)38(31)7)34-15-16-35(40-34)36(3,4)5/h9-21H,8H2,1-7H3
InChIKeyDJHDWNAMIALKRX-UHFFFAOYSA-N
XLogP11.24
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole?
The IUPAC name of 8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole (CID 70802099) is 8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole.
What is the SMILES notation for 8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole?
The canonical SMILES for 8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole is CCC(C)c1ccc(-c2ccc3c(c2)c2cc4c(cc2n3C)c2cc(-c3ccc(C(C)(C)C)s3)ccc2n4C)s1.
What is the InChIKey of 8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole?
The InChIKey is DJHDWNAMIALKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2S2/c1-8-21(2)32-13-14-33(39-32)22-9-11-28-24(17-22)26-19-31-27(20-30(26)37(28)6)25-18-23(10-12-29(25)38(31)7)34-15-16-35(40-34)36(3,4)5/h9-21H,8H2,1-7H3.
What are the key properties of 8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole?
8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole has a molecular weight of 560.83 g/mol, XLogP of 11.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole is sourced from PubChem (CID 70802099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).