2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol

C52H34N4S2 — CID 134222562

IUPAC2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol
SMILESSc1ccccc1C1C#CCC(c2ccc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n(-c4ccc5c(c4)sc4ccccc45)c3c2)=CC1
InChIInChI=1S/C52H34N4S2/c57-47-20-9-7-18-40(47)34-17-11-16-33(22-23-34)37-24-27-41-44-30-38(52-54-50(35-12-3-1-4-13-35)53-51(55-52)36-14-5-2-6-15-36)25-29-45(44)56(46(41)31-37)39-26-28-43-42-19-8-10-21-48(42)58-49(43)32-39/h1-10,12-15,18-22,24-32,34,57H,16,23H2
InChIKeyKZZANEJKKIPQBI-UHFFFAOYSA-N
MW779.01 g/mol
LogP13.59
Rot. Bonds6

About 2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol

2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol (PubChem CID 134222562) has the molecular formula C52H34N4S2 and a molecular weight of 779.01 g/mol. Its IUPAC name is 2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol.

Molecular Properties

Compound Name2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol
PubChem CID134222562
Molecular FormulaC52H34N4S2
Molecular Weight779.01 g/mol
Exact Mass778.22
IUPAC Name2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol
SMILESSc1ccccc1C1C#CCC(c2ccc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n(-c4ccc5c(c4)sc4ccccc45)c3c2)=CC1
InChIInChI=1S/C52H34N4S2/c57-47-20-9-7-18-40(47)34-17-11-16-33(22-23-34)37-24-27-41-44-30-38(52-54-50(35-12-3-1-4-13-35)53-51(55-52)36-14-5-2-6-15-36)25-29-45(44)56(46(41)31-37)39-26-28-43-42-19-8-10-21-48(42)58-49(43)32-39/h1-10,12-15,18-22,24-32,34,57H,16,23H2
InChIKeyKZZANEJKKIPQBI-UHFFFAOYSA-N
XLogP13.59
TPSA43.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.01
LogP ≤ 513.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol?
The IUPAC name of 2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol (CID 134222562) is 2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol.
What is the SMILES notation for 2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol?
The canonical SMILES for 2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol is Sc1ccccc1C1C#CCC(c2ccc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n(-c4ccc5c(c4)sc4ccccc45)c3c2)=CC1.
What is the InChIKey of 2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol?
The InChIKey is KZZANEJKKIPQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4S2/c57-47-20-9-7-18-40(47)34-17-11-16-33(22-23-34)37-24-27-41-44-30-38(52-54-50(35-12-3-1-4-13-35)53-51(55-52)36-14-5-2-6-15-36)25-29-45(44)56(46(41)31-37)39-26-28-43-42-19-8-10-21-48(42)58-49(43)32-39/h1-10,12-15,18-22,24-32,34,57H,16,23H2.
What are the key properties of 2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol?
2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol has a molecular weight of 779.01 g/mol, XLogP of 13.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[9-dibenzothiophen-3-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]cyclohept-5-en-2-yn-1-yl]benzenethiol is sourced from PubChem (CID 134222562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).