6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene

C58H38S — CID 166690234

IUPAC6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
SMILESC1=CCCC(c2c3ccccc3c(-c3cccc4c3sc3ccc(-c5c6ccccc6c(-c6cccc(-c7ccccc7)c6)c6ccccc56)cc34)c3ccccc23)=C1
InChIInChI=1S/C58H38S/c1-3-17-37(18-4-1)39-21-15-22-40(35-39)55-42-23-7-9-25-44(42)56(45-26-10-8-24-43(45)55)41-33-34-53-52(36-41)50-31-16-32-51(58(50)59-53)57-48-29-13-11-27-46(48)54(38-19-5-2-6-20-38)47-28-12-14-30-49(47)57/h1-5,7-19,21-36H,6,20H2
InChIKeyIAVKETUYCPSNDJ-UHFFFAOYSA-N
MW767.01 g/mol
LogP17.07
Rot. Bonds5

About 6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene

6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene (PubChem CID 166690234) has the molecular formula C58H38S and a molecular weight of 767.01 g/mol. Its IUPAC name is 6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
PubChem CID166690234
Molecular FormulaC58H38S
Molecular Weight767.01 g/mol
Exact Mass766.27
IUPAC Name6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
SMILESC1=CCCC(c2c3ccccc3c(-c3cccc4c3sc3ccc(-c5c6ccccc6c(-c6cccc(-c7ccccc7)c6)c6ccccc56)cc34)c3ccccc23)=C1
InChIInChI=1S/C58H38S/c1-3-17-37(18-4-1)39-21-15-22-40(35-39)55-42-23-7-9-25-44(42)56(45-26-10-8-24-43(45)55)41-33-34-53-52(36-41)50-31-16-32-51(58(50)59-53)57-48-29-13-11-27-46(48)54(38-19-5-2-6-20-38)47-28-12-14-30-49(47)57/h1-5,7-19,21-36H,6,20H2
InChIKeyIAVKETUYCPSNDJ-UHFFFAOYSA-N
XLogP17.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.01
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
1-[10-(3-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 174290733
2,4-diphenyl-6-[10-[6-(10-phenylanthracen-9-yl)dibenzothiophen-2-yl]-3,4-dihydroanthracen-9-yl]-1,3,5-triazine
CID 166690149
4-[3-[9-phenyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261875
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 130439927
4-[3-[9,10-diphenyl-6-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261884
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;2-(10-phenylanthracen-9-yl)dibenzothiophene
CID 160745128
4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426044
2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene
CID 89360166
1-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;2-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;3-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;4-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 163477689
6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene
CID 88562000

Frequently Asked Questions

What is the IUPAC name of 6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene?
The IUPAC name of 6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene (CID 166690234) is 6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene?
The canonical SMILES for 6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene is C1=CCCC(c2c3ccccc3c(-c3cccc4c3sc3ccc(-c5c6ccccc6c(-c6cccc(-c7ccccc7)c6)c6ccccc56)cc34)c3ccccc23)=C1.
What is the InChIKey of 6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene?
The InChIKey is IAVKETUYCPSNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38S/c1-3-17-37(18-4-1)39-21-15-22-40(35-39)55-42-23-7-9-25-44(42)56(45-26-10-8-24-43(45)55)41-33-34-53-52(36-41)50-31-16-32-51(58(50)59-53)57-48-29-13-11-27-46(48)54(38-19-5-2-6-20-38)47-28-12-14-30-49(47)57/h1-5,7-19,21-36H,6,20H2.
What are the key properties of 6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene?
6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene has a molecular weight of 767.01 g/mol, XLogP of 17.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 166690234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).