3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene

C42H26S2 — CID 89016439

IUPAC3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene
SMILESC1=Cc2c(sc3cc(-c4c5ccccc5c(-c5ccc6c(c5)sc5ccccc56)c5cc6ccccc6cc45)ccc23)CC1
InChIInChI=1S/C42H26S2/c1-2-10-26-22-36-35(21-25(26)9-1)41(27-17-19-31-29-11-5-7-15-37(29)43-39(31)23-27)33-13-3-4-14-34(33)42(36)28-18-20-32-30-12-6-8-16-38(30)44-40(32)24-28/h1-7,9-15,17-24H,8,16H2
InChIKeyPXSKBNAVOGNDSA-UHFFFAOYSA-N
MW594.80 g/mol
LogP13.02
Rot. Bonds2

About 3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene

3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene (PubChem CID 89016439) has the molecular formula C42H26S2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene.

Molecular Properties

Compound Name3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene
PubChem CID89016439
Molecular FormulaC42H26S2
Molecular Weight594.80 g/mol
Exact Mass594.15
IUPAC Name3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene
SMILESC1=Cc2c(sc3cc(-c4c5ccccc5c(-c5ccc6c(c5)sc5ccccc56)c5cc6ccccc6cc45)ccc23)CC1
InChIInChI=1S/C42H26S2/c1-2-10-26-22-36-35(21-25(26)9-1)41(27-17-19-31-29-11-5-7-15-37(29)43-39(31)23-27)33-13-3-4-14-34(33)42(36)28-18-20-32-30-12-6-8-16-38(30)44-40(32)24-28/h1-7,9-15,17-24H,8,16H2
InChIKeyPXSKBNAVOGNDSA-UHFFFAOYSA-N
XLogP13.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 513.02
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-phenyl-3,4-dihydrodibenzothiophene
CID 167310595
3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene
CID 146269874
2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene
CID 89132816
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
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
2-[2-[3-dibenzothiophen-3-yl-5-(6,7-dihydrodibenzothiophen-1-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170367880
2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran
CID 118503667
3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene
CID 89178110
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
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
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
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

Frequently Asked Questions

What is the IUPAC name of 3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene?
The IUPAC name of 3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene (CID 89016439) is 3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene.
What is the SMILES notation for 3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene?
The canonical SMILES for 3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene is C1=Cc2c(sc3cc(-c4c5ccccc5c(-c5ccc6c(c5)sc5ccccc56)c5cc6ccccc6cc45)ccc23)CC1.
What is the InChIKey of 3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene?
The InChIKey is PXSKBNAVOGNDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S2/c1-2-10-26-22-36-35(21-25(26)9-1)41(27-17-19-31-29-11-5-7-15-37(29)43-39(31)23-27)33-13-3-4-14-34(33)42(36)28-18-20-32-30-12-6-8-16-38(30)44-40(32)24-28/h1-7,9-15,17-24H,8,16H2.
What are the key properties of 3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene?
3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene has a molecular weight of 594.80 g/mol, XLogP of 13.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene is sourced from PubChem (CID 89016439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).