4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole

C72H44N2S2 — CID 118262679

About 4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole

4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole (PubChem CID 118262679) has the molecular formula C72H44N2S2 and a molecular weight of 1001.29 g/mol. Its IUPAC name is 4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole
• PubChem CID: 118262679
• Molecular Formula: C72H44N2S2
• Molecular Weight: 1001.29 g/mol
• Exact Mass: 1000.29
• IUPAC Name: 4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-n4c5ccccc5c5c(-c6cccc7sc8ccccc8c67)cccc54)cc(-n4c5ccccc5c5c(-c6cccc7sc8ccccc8c67)cccc54)c3)c2)cc1
• InChI: InChI=1S/C72H44N2S2/c1-3-19-45(20-4-1)47-39-48(46-21-5-2-6-22-46)41-49(40-47)50-42-51(73-61-31-11-7-23-57(61)69-53(27-15-33-63(69)73)55-29-17-37-67-71(55)59-25-9-13-35-65(59)75-67)44-52(43-50)74-62-32-12-8-24-58(62)70-54(28-16-34-64(70)74)56-30-18-38-68-72(56)60-26-10-14-36-66(60)76-68/h1-44H
• InChIKey: NJTWFOVYRAPJMD-UHFFFAOYSA-N
• XLogP: 20.95
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.29
LogP ≤ 5	20.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole?

The IUPAC name of 4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole (CID 118262679) is 4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole.

What is the SMILES notation for 4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole?

The canonical SMILES for 4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-n4c5ccccc5c5c(-c6cccc7sc8ccccc8c67)cccc54)cc(-n4c5ccccc5c5c(-c6cccc7sc8ccccc8c67)cccc54)c3)c2)cc1.

What is the InChIKey of 4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole?

The InChIKey is NJTWFOVYRAPJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44N2S2/c1-3-19-45(20-4-1)47-39-48(46-21-5-2-6-22-46)41-49(40-47)50-42-51(73-61-31-11-7-23-57(61)69-53(27-15-33-63(69)73)55-29-17-37-67-71(55)59-25-9-13-35-65(59)75-67)44-52(43-50)74-62-32-12-8-24-58(62)70-54(28-16-34-64(70)74)56-30-18-38-68-72(56)60-26-10-14-36-66(60)76-68/h1-44H.

What are the key properties of 4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole?

4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole has a molecular weight of 1001.29 g/mol, XLogP of 20.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzothiophen-1-yl-9-[3-(4-dibenzothiophen-1-ylcarbazol-9-yl)-5-(3,5-diphenylphenyl)phenyl]carbazole is sourced from PubChem (CID 118262679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).