3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole

C58H48N2S2 — CID 71232670

IUPAC3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(CCc3ccc4c(c3)c3cc(C(C)(C)C)ccc3n4-c3ccc4sc5ccccc5c4c3)ccc1n2-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C58H48N2S2/c1-57(2,3)37-19-25-51-45(31-37)43-29-35(17-23-49(43)59(51)39-21-27-55-47(33-39)41-11-7-9-13-53(41)61-55)15-16-36-18-24-50-44(30-36)46-32-38(58(4,5)6)20-26-52(46)60(50)40-22-28-56-48(34-40)42-12-8-10-14-54(42)62-56/h7-14,17-34H,15-16H2,1-6H3
InChIKeyYOGUZNCAXZIZPU-UHFFFAOYSA-N
MW837.17 g/mol
LogP17.00
Rot. Bonds5

About 3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole

3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole (PubChem CID 71232670) has the molecular formula C58H48N2S2 and a molecular weight of 837.17 g/mol. Its IUPAC name is 3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole.

Molecular Properties

Compound Name3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole
PubChem CID71232670
Molecular FormulaC58H48N2S2
Molecular Weight837.17 g/mol
Exact Mass836.33
IUPAC Name3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(CCc3ccc4c(c3)c3cc(C(C)(C)C)ccc3n4-c3ccc4sc5ccccc5c4c3)ccc1n2-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C58H48N2S2/c1-57(2,3)37-19-25-51-45(31-37)43-29-35(17-23-49(43)59(51)39-21-27-55-47(33-39)41-11-7-9-13-53(41)61-55)15-16-36-18-24-50-44(30-36)46-32-38(58(4,5)6)20-26-52(46)60(50)40-22-28-56-48(34-40)42-12-8-10-14-54(42)62-56/h7-14,17-34H,15-16H2,1-6H3
InChIKeyYOGUZNCAXZIZPU-UHFFFAOYSA-N
XLogP17.00
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.17
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole?
The IUPAC name of 3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole (CID 71232670) is 3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole.
What is the SMILES notation for 3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole?
The canonical SMILES for 3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(CCc3ccc4c(c3)c3cc(C(C)(C)C)ccc3n4-c3ccc4sc5ccccc5c4c3)ccc1n2-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole?
The InChIKey is YOGUZNCAXZIZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N2S2/c1-57(2,3)37-19-25-51-45(31-37)43-29-35(17-23-49(43)59(51)39-21-27-55-47(33-39)41-11-7-9-13-53(41)61-55)15-16-36-18-24-50-44(30-36)46-32-38(58(4,5)6)20-26-52(46)60(50)40-22-28-56-48(34-40)42-12-8-10-14-54(42)62-56/h7-14,17-34H,15-16H2,1-6H3.
What are the key properties of 3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole?
3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole has a molecular weight of 837.17 g/mol, XLogP of 17.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole is sourced from PubChem (CID 71232670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).