3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene

C52H30S2 — CID 89273646

IUPAC3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
SMILESc1ccc2c(c1)sc1cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6c(c5)sc5ccccc56)c5ccccc45)c4ccccc34)ccc12
InChIInChI=1S/C52H30S2/c1-5-19-41-37(15-1)49(31-25-27-35-33-13-9-11-23-45(33)53-47(35)29-31)38-16-2-6-20-42(38)51(41)52-43-21-7-3-17-39(43)50(40-18-4-8-22-44(40)52)32-26-28-36-34-14-10-12-24-46(34)54-48(36)30-32/h1-30H
InChIKeyIPPYBKKJRLZZCP-UHFFFAOYSA-N
MW718.95 g/mol
LogP16.04
Rot. Bonds3

About 3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene

3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene (PubChem CID 89273646) has the molecular formula C52H30S2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
PubChem CID89273646
Molecular FormulaC52H30S2
Molecular Weight718.95 g/mol
Exact Mass718.18
IUPAC Name3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
SMILESc1ccc2c(c1)sc1cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6c(c5)sc5ccccc56)c5ccccc45)c4ccccc34)ccc12
InChIInChI=1S/C52H30S2/c1-5-19-41-37(15-1)49(31-25-27-35-33-13-9-11-23-45(33)53-47(35)29-31)38-16-2-6-20-42(38)51(41)52-43-21-7-3-17-39(43)50(40-18-4-8-22-44(40)52)32-26-28-36-34-14-10-12-24-46(34)54-48(36)30-32/h1-30H
InChIKeyIPPYBKKJRLZZCP-UHFFFAOYSA-N
XLogP16.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.95
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(10-naphthalen-2-ylanthracen-9-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122415909
5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427494
3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 176777552
17-(10-dibenzothiophen-3-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 122426727
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427036
6-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426392
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122426841
6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 130212924
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426398

Frequently Asked Questions

What is the IUPAC name of 3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene?
The IUPAC name of 3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene (CID 89273646) is 3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene?
The canonical SMILES for 3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene is c1ccc2c(c1)sc1cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6c(c5)sc5ccccc56)c5ccccc45)c4ccccc34)ccc12.
What is the InChIKey of 3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene?
The InChIKey is IPPYBKKJRLZZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30S2/c1-5-19-41-37(15-1)49(31-25-27-35-33-13-9-11-23-45(33)53-47(35)29-31)38-16-2-6-20-42(38)51(41)52-43-21-7-3-17-39(43)50(40-18-4-8-22-44(40)52)32-26-28-36-34-14-10-12-24-46(34)54-48(36)30-32/h1-30H.
What are the key properties of 3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene?
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene has a molecular weight of 718.95 g/mol, XLogP of 16.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 89273646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).