4-(15-dibenzothiophen-4-yl-3-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 134428975

About 4-(15-dibenzothiophen-4-yl-3-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

4-(15-dibenzothiophen-4-yl-3-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 134428975) has the molecular formula C60H34S2 and a molecular weight of 819.07 g/mol. Its IUPAC name is 4-(15-dibenzothiophen-4-yl-3-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: 4-(15-dibenzothiophen-4-yl-3-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: 134428975
• Molecular Formula: C60H34S2
• Molecular Weight: 819.07 g/mol
• Exact Mass: 818.21
• IUPAC Name: 4-(15-dibenzothiophen-4-yl-3-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)-c1cccc(-c3cccc4c3sc3ccccc34)c1-c1cc3c4ccccc4c4ccccc4c3cc1-c1cccc(-c3cccc4c3sc3ccccc34)c1-2
• InChI: InChI=1S/C60H34S2/c1-3-17-37-35(15-1)36-16-2-4-18-38(36)52-34-54-53(33-51(37)52)46-26-12-24-44(49-29-13-27-47-40-20-7-9-31-55(40)61-59(47)49)57(46)42-22-6-5-19-39(42)43-23-11-25-45(58(43)54)50-30-14-28-48-41-21-8-10-32-56(41)62-60(48)50/h1-34H/b43-39-,53-46-,57-42-,58-54+
• InChIKey: VJEFUYRCHAIVSB-OKRFLTLNSA-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 4-(15-dibenzothiophen-4-yl-3-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 4-(15-dibenzothiophen-4-yl-3-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 134428975) is 4-(15-dibenzothiophen-4-yl-3-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 4-(15-dibenzothiophen-4-yl-3-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 4-(15-dibenzothiophen-4-yl-3-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)-c1cccc(-c3cccc4c3sc3ccccc34)c1-c1cc3c4ccccc4c4ccccc4c3cc1-c1cccc(-c3cccc4c3sc3ccccc34)c1-2.

What is the InChIKey of 4-(15-dibenzothiophen-4-yl-3-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 VJEFUYRCHAIVSB-OKRFLTLNSA-N. The full InChI is InChI=1S/C60H34S2/c1-3-17-37-35(15-1)36-16-2-4-18-38(36)52-34-54-53(33-51(37)52)46-26-12-24-44(49-29-13-27-47-40-20-7-9-31-55(40)61-59(47)49)57(46)42-22-6-5-19-39(42)43-23-11-25-45(58(43)54)50-30-14-28-48-41-21-8-10-32-56(41)62-60(48)50/h1-34H/b43-39-,53-46-,57-42-,58-54+.

What are the key properties of 4-(15-dibenzothiophen-4-yl-3-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?

4-(15-dibenzothiophen-4-yl-3-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 4-(15-dibenzothiophen-4-yl-3-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 134428975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).