3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene

C68H40S2 — CID 89178110

IUPAC3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene
SMILESc1ccc(-c2ccc3c(-c4ccc5c(c4)sc4ccccc45)c4cc5c(cc4c(-c4ccc6c(c4)sc4ccccc46)c3c2)c(-c2ccccc2)c(-c2ccc3ccccc3c2)c2ccccc25)cc1
InChIInChI=1S/C68H40S2/c1-3-15-41(16-4-1)45-29-34-55-57(36-45)66(48-31-33-53-51-23-12-14-26-62(51)70-64(53)38-48)60-40-58-56(39-59(60)65(55)47-30-32-52-50-22-11-13-25-61(50)69-63(52)37-47)49-21-9-10-24-54(49)68(67(58)43-18-5-2-6-19-43)46-28-27-42-17-7-8-20-44(42)35-46/h1-40H
InChIKeyLRHDIFJELQTHQO-UHFFFAOYSA-N
MW921.20 g/mol
LogP20.52
Rot. Bonds5

About 3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene

3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene (PubChem CID 89178110) has the molecular formula C68H40S2 and a molecular weight of 921.20 g/mol. Its IUPAC name is 3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene.

Molecular Properties

Compound Name3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene
PubChem CID89178110
Molecular FormulaC68H40S2
Molecular Weight921.20 g/mol
Exact Mass920.26
IUPAC Name3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene
SMILESc1ccc(-c2ccc3c(-c4ccc5c(c4)sc4ccccc45)c4cc5c(cc4c(-c4ccc6c(c4)sc4ccccc46)c3c2)c(-c2ccccc2)c(-c2ccc3ccccc3c2)c2ccccc25)cc1
InChIInChI=1S/C68H40S2/c1-3-15-41(16-4-1)45-29-34-55-57(36-45)66(48-31-33-53-51-23-12-14-26-62(51)70-64(53)38-48)60-40-58-56(39-59(60)65(55)47-30-32-52-50-22-11-13-25-61(50)69-63(52)37-47)49-21-9-10-24-54(49)68(67(58)43-18-5-2-6-19-43)46-28-27-42-17-7-8-20-44(42)35-46/h1-40H
InChIKeyLRHDIFJELQTHQO-UHFFFAOYSA-N
XLogP20.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.20
LogP ≤ 520.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-naphthalen-2-yl-6,10-diphenyl-8,13-bis(4-phenylphenyl)benzo[a]tetracene
CID 123794949
2,7-bis(9,10-dinaphthalen-2-ylanthracen-2-yl)triphenylene;2,7-bis(9,10-diphenylanthracen-2-yl)triphenylene;2-[4-[4-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]triphenylene
CID 160662323
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
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
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465
3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503677
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine
CID 169065390
6-(10-naphthalen-2-ylanthracen-9-yl)-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 122427429
9-naphthalen-2-yl-10-phenyl-2,6-bis(4-phenylphenyl)anthracene
CID 123814094
2,6-dinaphthalen-2-yl-9,10-diphenylanthracene;9,10-dinaphthalen-2-yl-2,6-diphenylanthracene;2,6,9,10-tetraphenylanthracene
CID 158610723
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436
5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 153472119

Frequently Asked Questions

What is the IUPAC name of 3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene?
The IUPAC name of 3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene (CID 89178110) is 3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene.
What is the SMILES notation for 3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene?
The canonical SMILES for 3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene is c1ccc(-c2ccc3c(-c4ccc5c(c4)sc4ccccc45)c4cc5c(cc4c(-c4ccc6c(c4)sc4ccccc46)c3c2)c(-c2ccccc2)c(-c2ccc3ccccc3c2)c2ccccc25)cc1.
What is the InChIKey of 3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene?
The InChIKey is LRHDIFJELQTHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40S2/c1-3-15-41(16-4-1)45-29-34-55-57(36-45)66(48-31-33-53-51-23-12-14-26-62(51)70-64(53)38-48)60-40-58-56(39-59(60)65(55)47-30-32-52-50-22-11-13-25-61(50)69-63(52)37-47)49-21-9-10-24-54(49)68(67(58)43-18-5-2-6-19-43)46-28-27-42-17-7-8-20-44(42)35-46/h1-40H.
What are the key properties of 3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene?
3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene has a molecular weight of 921.20 g/mol, XLogP of 20.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene is sourced from PubChem (CID 89178110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).