8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene

C32H26S — CID 88561783

IUPAC8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene
SMILESC1=CC2C(C3=CCC4SC5=C(C=CCC5)C4=C3)=c3ccccc3=C(c3ccccc3)C2C=C1
InChIInChI=1S/C32H26S/c1-2-10-21(11-3-1)31-24-13-4-6-15-26(24)32(27-16-7-5-14-25(27)31)22-18-19-30-28(20-22)23-12-8-9-17-29(23)33-30/h1-8,10-16,18,20,24,26,30H,9,17,19H2
InChIKeyFUWPBYUXQKBCIO-UHFFFAOYSA-N
MW442.63 g/mol
LogP6.38
Rot. Bonds2

About 8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene

8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene (PubChem CID 88561783) has the molecular formula C32H26S and a molecular weight of 442.63 g/mol. Its IUPAC name is 8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene.

Molecular Properties

Compound Name8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene
PubChem CID88561783
Molecular FormulaC32H26S
Molecular Weight442.63 g/mol
Exact Mass442.18
IUPAC Name8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene
SMILESC1=CC2C(C3=CCC4SC5=C(C=CCC5)C4=C3)=c3ccccc3=C(c3ccccc3)C2C=C1
InChIInChI=1S/C32H26S/c1-2-10-21(11-3-1)31-24-13-4-6-15-26(24)32(27-16-7-5-14-25(27)31)22-18-19-30-28(20-22)23-12-8-9-17-29(23)33-30/h1-8,10-16,18,20,24,26,30H,9,17,19H2
InChIKeyFUWPBYUXQKBCIO-UHFFFAOYSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene?
The IUPAC name of 8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene (CID 88561783) is 8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene.
What is the SMILES notation for 8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene?
The canonical SMILES for 8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene is C1=CC2C(C3=CCC4SC5=C(C=CCC5)C4=C3)=c3ccccc3=C(c3ccccc3)C2C=C1.
What is the InChIKey of 8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene?
The InChIKey is FUWPBYUXQKBCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26S/c1-2-10-21(11-3-1)31-24-13-4-6-15-26(24)32(27-16-7-5-14-25(27)31)22-18-19-30-28(20-22)23-12-8-9-17-29(23)33-30/h1-8,10-16,18,20,24,26,30H,9,17,19H2.
What are the key properties of 8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene?
8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene has a molecular weight of 442.63 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene is sourced from PubChem (CID 88561783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).