2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene

C60H34S2 — CID 134428991

About 2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene

2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene (PubChem CID 134428991) has the molecular formula C60H34S2 and a molecular weight of 819.07 g/mol. Its IUPAC name is 2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene.

Molecular Properties

• Compound Name: 2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
• PubChem CID: 134428991
• Molecular Formula: C60H34S2
• Molecular Weight: 819.07 g/mol
• Exact Mass: 818.21
• IUPAC Name: 2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
• SMILES: c1ccc2c(c1)-c1cc3c4ccccc4c4ccccc4c3cc1-c1cc(-c3ccc4sc5ccccc5c4c3)ccc1-c1cccc(-c3ccc4sc5ccccc5c4c3)c1-2
• InChI: InChI=1S/C60H34S2/c1-3-14-41-39(12-1)40-13-2-4-15-42(40)51-34-53-49-30-35(36-25-28-58-54(31-36)45-17-7-9-22-56(45)61-58)24-27-44(49)48-21-11-20-38(60(48)47-19-6-5-16-43(47)52(53)33-50(41)51)37-26-29-59-55(32-37)46-18-8-10-23-57(46)62-59/h1-34H/b48-44-,52-43-,53-49-,60-47-
• InChIKey: OMFNJEDKPFFRKU-XSZQNBGYSA-N
• XLogP: 18.20
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.07
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene?

The IUPAC name of 2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene (CID 134428991) is 2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene.

What is the SMILES notation for 2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene?

The canonical SMILES for 2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene is c1ccc2c(c1)-c1cc3c4ccccc4c4ccccc4c3cc1-c1cc(-c3ccc4sc5ccccc5c4c3)ccc1-c1cccc(-c3ccc4sc5ccccc5c4c3)c1-2.

What is the InChIKey of 2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene?

The InChIKey is OMFNJEDKPFFRKU-XSZQNBGYSA-N. The full InChI is InChI=1S/C60H34S2/c1-3-14-41-39(12-1)40-13-2-4-15-42(40)51-34-53-49-30-35(36-25-28-58-54(31-36)45-17-7-9-22-56(45)61-58)24-27-44(49)48-21-11-20-38(60(48)47-19-6-5-16-43(47)52(53)33-50(41)51)37-26-29-59-55(32-37)46-18-8-10-23-57(46)62-59/h1-34H/b48-44-,52-43-,53-49-,60-47-.

What are the key properties of 2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene?

2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene has a molecular weight of 819.07 g/mol, XLogP of 18.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene is sourced from PubChem (CID 134428991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).