6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene

C38H30S — CID 88562000

IUPAC6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene
SMILESC1=CCCC(C2=CC=C(c3c4ccccc4c(-c4cccc5c6c(sc45)C=CCC6)c4ccccc34)CC2)=C1
InChIInChI=1S/C38H30S/c1-2-11-25(12-3-1)26-21-23-27(24-22-26)36-29-14-4-6-16-31(29)37(32-17-7-5-15-30(32)36)34-19-10-18-33-28-13-8-9-20-35(28)39-38(33)34/h1-2,4-7,9-11,14-21,23H,3,8,12-13,22,24H2
InChIKeyYFZRGRZCJXQRIR-UHFFFAOYSA-N
MW518.73 g/mol
LogP11.21
Rot. Bonds3

About 6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene

6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene (PubChem CID 88562000) has the molecular formula C38H30S and a molecular weight of 518.73 g/mol. Its IUPAC name is 6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene.

Molecular Properties

Compound Name6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene
PubChem CID88562000
Molecular FormulaC38H30S
Molecular Weight518.73 g/mol
Exact Mass518.21
IUPAC Name6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene
SMILESC1=CCCC(C2=CC=C(c3c4ccccc4c(-c4cccc5c6c(sc45)C=CCC6)c4ccccc34)CC2)=C1
InChIInChI=1S/C38H30S/c1-2-11-25(12-3-1)26-21-23-27(24-22-26)36-29-14-4-6-16-31(29)37(32-17-7-5-15-30(32)36)34-19-10-18-33-28-13-8-9-20-35(28)39-38(33)34/h1-2,4-7,9-11,14-21,23H,3,8,12-13,22,24H2
InChIKeyYFZRGRZCJXQRIR-UHFFFAOYSA-N
XLogP11.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 511.21
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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Frequently Asked Questions

What is the IUPAC name of 6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene?
The IUPAC name of 6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene (CID 88562000) is 6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene.
What is the SMILES notation for 6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene?
The canonical SMILES for 6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene is C1=CCCC(C2=CC=C(c3c4ccccc4c(-c4cccc5c6c(sc45)C=CCC6)c4ccccc34)CC2)=C1.
What is the InChIKey of 6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene?
The InChIKey is YFZRGRZCJXQRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30S/c1-2-11-25(12-3-1)26-21-23-27(24-22-26)36-29-14-4-6-16-31(29)37(32-17-7-5-15-30(32)36)34-19-10-18-33-28-13-8-9-20-35(28)39-38(33)34/h1-2,4-7,9-11,14-21,23H,3,8,12-13,22,24H2.
What are the key properties of 6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene?
6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene has a molecular weight of 518.73 g/mol, XLogP of 11.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene is sourced from PubChem (CID 88562000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).