6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene

C40H26S — CID 123548738

IUPAC6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene
SMILESC1=Cc2c(sc3c(-c4ccc5ccc6c7cc(-c8ccc9ccccc9c8)ccc7ccc6c5c4)cccc23)CC1
InChIInChI=1S/C40H26S/c1-2-7-28-22-29(15-12-25(28)6-1)30-16-13-26-18-21-34-33(37(26)23-30)20-19-27-14-17-31(24-38(27)34)32-9-5-10-36-35-8-3-4-11-39(35)41-40(32)36/h1-3,5-10,12-24H,4,11H2
InChIKeyYUTIKMVPALYSGO-UHFFFAOYSA-N
MW538.72 g/mol
LogP11.81
Rot. Bonds2

About 6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene

6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene (PubChem CID 123548738) has the molecular formula C40H26S and a molecular weight of 538.72 g/mol. Its IUPAC name is 6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene.

Molecular Properties

Compound Name6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene
PubChem CID123548738
Molecular FormulaC40H26S
Molecular Weight538.72 g/mol
Exact Mass538.18
IUPAC Name6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene
SMILESC1=Cc2c(sc3c(-c4ccc5ccc6c7cc(-c8ccc9ccccc9c8)ccc7ccc6c5c4)cccc23)CC1
InChIInChI=1S/C40H26S/c1-2-7-28-22-29(15-12-25(28)6-1)30-16-13-26-18-21-34-33(37(26)23-30)20-19-27-14-17-31(24-38(27)34)32-9-5-10-36-35-8-3-4-11-39(35)41-40(32)36/h1-3,5-10,12-24H,4,11H2
InChIKeyYUTIKMVPALYSGO-UHFFFAOYSA-N
XLogP11.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-6,7-dihydrodibenzothiophen-4-amine
CID 167007574
6-(6-fluoranthen-2-ylnaphthalen-2-yl)-1,2-dihydrodibenzothiophene
CID 166954900
N-(4-dibenzothiophen-4-ylphenyl)-4-(6,7-dihydrodibenzothiophen-4-yl)-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]aniline
CID 131994040
2-(5,8-dinaphthalen-1-ylnaphthalen-2-yl)triphenylene;2-(5,8-dinaphthalen-2-ylnaphthalen-2-yl)triphenylene;2-(5-naphthalen-1-yl-8-naphthalen-2-ylnaphthalen-2-yl)triphenylene
CID 161163611
7-phenyl-3,4-dihydrodibenzothiophene
CID 167310595
4-naphthalen-1-yl-1-naphthalen-2-yl-6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalene
CID 161364100
2-[4-(7-naphthalen-1-ylnaphthalen-2-yl)phenyl]triphenylene
CID 123541562
3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene
CID 89016439
2-dibenzothiophen-4-yl-4-(6,7-dihydrodibenzothiophen-4-yl)-6-(2-naphthalen-1-yl-3,6-diphenylphenyl)-1,3,5-triazine
CID 163606738
N-(6,7-dihydrodibenzothiophen-4-yl)-10-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 174180887
2-naphthalen-1-yl-6-[6-[7-(6-naphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]naphthalen-1-yl]anthracene
CID 143886225
2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171587095

Frequently Asked Questions

What is the IUPAC name of 6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene?
The IUPAC name of 6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene (CID 123548738) is 6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene.
What is the SMILES notation for 6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene?
The canonical SMILES for 6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene is C1=Cc2c(sc3c(-c4ccc5ccc6c7cc(-c8ccc9ccccc9c8)ccc7ccc6c5c4)cccc23)CC1.
What is the InChIKey of 6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene?
The InChIKey is YUTIKMVPALYSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26S/c1-2-7-28-22-29(15-12-25(28)6-1)30-16-13-26-18-21-34-33(37(26)23-30)20-19-27-14-17-31(24-38(27)34)32-9-5-10-36-35-8-3-4-11-39(35)41-40(32)36/h1-3,5-10,12-24H,4,11H2.
What are the key properties of 6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene?
6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene has a molecular weight of 538.72 g/mol, XLogP of 11.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene is sourced from PubChem (CID 123548738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).