2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene

C43H30S — CID 59758533

IUPAC2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4sc5ccc(-c6ccc7c8c9c(ccc68)C=CCC9=CC7)cc5c4c3)cc21
InChIInChI=1S/C43H30S/c1-43(2)37-9-4-3-8-32(37)33-18-14-29(24-38(33)43)28-15-20-39-35(22-28)36-23-30(16-21-40(36)44-39)31-17-12-27-11-10-25-6-5-7-26-13-19-34(31)42(27)41(25)26/h3-5,7-10,12-24H,6,11H2,1-2H3
InChIKeyFANHGROBQYHLJT-UHFFFAOYSA-N
MW578.78 g/mol
LogP12.20
Rot. Bonds2

About 2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene

2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene (PubChem CID 59758533) has the molecular formula C43H30S and a molecular weight of 578.78 g/mol. Its IUPAC name is 2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene.

Molecular Properties

Compound Name2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene
PubChem CID59758533
Molecular FormulaC43H30S
Molecular Weight578.78 g/mol
Exact Mass578.21
IUPAC Name2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4sc5ccc(-c6ccc7c8c9c(ccc68)C=CCC9=CC7)cc5c4c3)cc21
InChIInChI=1S/C43H30S/c1-43(2)37-9-4-3-8-32(37)33-18-14-29(24-38(33)43)28-15-20-39-35(22-28)36-23-30(16-21-40(36)44-39)31-17-12-27-11-10-25-6-5-7-26-13-19-34(31)42(27)41(25)26/h3-5,7-10,12-24H,6,11H2,1-2H3
InChIKeyFANHGROBQYHLJT-UHFFFAOYSA-N
XLogP12.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.78
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene?
The IUPAC name of 2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene (CID 59758533) is 2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene.
What is the SMILES notation for 2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene?
The canonical SMILES for 2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene is CC1(C)c2ccccc2-c2ccc(-c3ccc4sc5ccc(-c6ccc7c8c9c(ccc68)C=CCC9=CC7)cc5c4c3)cc21.
What is the InChIKey of 2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene?
The InChIKey is FANHGROBQYHLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30S/c1-43(2)37-9-4-3-8-32(37)33-18-14-29(24-38(33)43)28-15-20-39-35(22-28)36-23-30(16-21-40(36)44-39)31-17-12-27-11-10-25-6-5-7-26-13-19-34(31)42(27)41(25)26/h3-5,7-10,12-24H,6,11H2,1-2H3.
What are the key properties of 2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene?
2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene has a molecular weight of 578.78 g/mol, XLogP of 12.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene is sourced from PubChem (CID 59758533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).