5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole

C44H30N4S — CID 129290136

IUPAC5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c1c1ccccc1n2-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C44H30N4S/c1-44(2)35-25-29(43-46-41(27-13-5-3-6-14-27)45-42(47-43)28-15-7-4-8-16-28)21-23-32(35)40-39(44)33-18-9-11-19-36(33)48(40)30-22-24-38-34(26-30)31-17-10-12-20-37(31)49-38/h3-26H,1-2H3
InChIKeyULMYRUXIAKJVIA-UHFFFAOYSA-N
MW646.82 g/mol
LogP11.49
Rot. Bonds4

About 5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole

5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole (PubChem CID 129290136) has the molecular formula C44H30N4S and a molecular weight of 646.82 g/mol. Its IUPAC name is 5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole.

Molecular Properties

Compound Name5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole
PubChem CID129290136
Molecular FormulaC44H30N4S
Molecular Weight646.82 g/mol
Exact Mass646.22
IUPAC Name5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c1c1ccccc1n2-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C44H30N4S/c1-44(2)35-25-29(43-46-41(27-13-5-3-6-14-27)45-42(47-43)28-15-7-4-8-16-28)21-23-32(35)40-39(44)33-18-9-11-19-36(33)48(40)30-22-24-38-34(26-30)31-17-10-12-20-37(31)49-38/h3-26H,1-2H3
InChIKeyULMYRUXIAKJVIA-UHFFFAOYSA-N
XLogP11.49
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole?
The IUPAC name of 5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole (CID 129290136) is 5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole.
What is the SMILES notation for 5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole?
The canonical SMILES for 5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole is CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c1c1ccccc1n2-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole?
The InChIKey is ULMYRUXIAKJVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4S/c1-44(2)35-25-29(43-46-41(27-13-5-3-6-14-27)45-42(47-43)28-15-7-4-8-16-28)21-23-32(35)40-39(44)33-18-9-11-19-36(33)48(40)30-22-24-38-34(26-30)31-17-10-12-20-37(31)49-38/h3-26H,1-2H3.
What are the key properties of 5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole?
5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole has a molecular weight of 646.82 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethylindeno[1,2-b]indole is sourced from PubChem (CID 129290136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).