2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran

C64H36OS2 — CID 139572206

IUPAC2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
SMILESc1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4ccc5oc6ccc(-c7c8ccccc8c(-c8cccc9c8sc8ccccc89)c8ccccc78)cc6c5c4)c4ccccc34)cccc12
InChIInChI=1S/C64H36OS2/c1-5-21-45-41(17-1)59(42-18-2-6-22-46(42)61(45)51-27-13-25-49-39-15-9-11-29-57(39)66-63(49)51)37-31-33-55-53(35-37)54-36-38(32-34-56(54)65-55)60-43-19-3-7-23-47(43)62(48-24-8-4-20-44(48)60)52-28-14-26-50-40-16-10-12-30-58(40)67-64(50)52/h1-36H
InChIKeySJKVNOOMTRKJJO-UHFFFAOYSA-N
MW885.13 g/mol
LogP19.60
Rot. Bonds4

About 2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran

2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran (PubChem CID 139572206) has the molecular formula C64H36OS2 and a molecular weight of 885.13 g/mol. Its IUPAC name is 2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
PubChem CID139572206
Molecular FormulaC64H36OS2
Molecular Weight885.13 g/mol
Exact Mass884.22
IUPAC Name2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
SMILESc1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4ccc5oc6ccc(-c7c8ccccc8c(-c8cccc9c8sc8ccccc89)c8ccccc78)cc6c5c4)c4ccccc34)cccc12
InChIInChI=1S/C64H36OS2/c1-5-21-45-41(17-1)59(42-18-2-6-22-46(42)61(45)51-27-13-25-49-39-15-9-11-29-57(39)66-63(49)51)37-31-33-55-53(35-37)54-36-38(32-34-56(54)65-55)60-43-19-3-7-23-47(43)62(48-24-8-4-20-44(48)60)52-28-14-26-50-40-16-10-12-30-58(40)67-64(50)52/h1-36H
InChIKeySJKVNOOMTRKJJO-UHFFFAOYSA-N
XLogP19.60
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.13
LogP ≤ 519.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-(10-dibenzothiophen-4-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314377
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
5-(10-dibenzothiophen-4-yl-2-naphthalen-1-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163526877
2-[17-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-6-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzofuran
CID 134420414
2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran
CID 121421024
7-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
CID 176744811
18-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118503509
7-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 174254686
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
(8-dibenzothiophen-4-yldibenzofuran-2-yl)boronic acid
CID 141395434
2-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran;4-(10-phenylanthracen-9-yl)dibenzothiophene;2-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 158521382
5-(10-dibenzothiophen-1-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314455

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran?
The IUPAC name of 2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran (CID 139572206) is 2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran is c1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4ccc5oc6ccc(-c7c8ccccc8c(-c8cccc9c8sc8ccccc89)c8ccccc78)cc6c5c4)c4ccccc34)cccc12.
What is the InChIKey of 2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran?
The InChIKey is SJKVNOOMTRKJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36OS2/c1-5-21-45-41(17-1)59(42-18-2-6-22-46(42)61(45)51-27-13-25-49-39-15-9-11-29-57(39)66-63(49)51)37-31-33-55-53(35-37)54-36-38(32-34-56(54)65-55)60-43-19-3-7-23-47(43)62(48-24-8-4-20-44(48)60)52-28-14-26-50-40-16-10-12-30-58(40)67-64(50)52/h1-36H.
What are the key properties of 2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran?
2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran has a molecular weight of 885.13 g/mol, XLogP of 19.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 139572206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).