5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole

C46H26N2S3 — CID 59464640

IUPAC5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole
SMILESc1ccc2cc3cc(-c4cnc(-c5ccc6c(c5)sc5cc(-c7ncc(-c8ccc9cc%10ccccc%10cc9c8)s7)ccc56)s4)ccc3cc2c1
InChIInChI=1S/C46H26N2S3/c1-3-7-29-19-37-21-33(11-9-31(37)17-27(29)5-1)43-25-47-45(50-43)35-13-15-39-40-16-14-36(24-42(40)49-41(39)23-35)46-48-26-44(51-46)34-12-10-32-18-28-6-2-4-8-30(28)20-38(32)22-34/h1-26H
InChIKeySEMZFQXPQMNEAA-UHFFFAOYSA-N
MW702.93 g/mol
LogP14.25
Rot. Bonds4

About 5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole

5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole (PubChem CID 59464640) has the molecular formula C46H26N2S3 and a molecular weight of 702.93 g/mol. Its IUPAC name is 5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole
PubChem CID59464640
Molecular FormulaC46H26N2S3
Molecular Weight702.93 g/mol
Exact Mass702.13
IUPAC Name5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole
SMILESc1ccc2cc3cc(-c4cnc(-c5ccc6c(c5)sc5cc(-c7ncc(-c8ccc9cc%10ccccc%10cc9c8)s7)ccc56)s4)ccc3cc2c1
InChIInChI=1S/C46H26N2S3/c1-3-7-29-19-37-21-33(11-9-31(37)17-27(29)5-1)43-25-47-45(50-43)35-13-15-39-40-16-14-36(24-42(40)49-41(39)23-35)46-48-26-44(51-46)34-12-10-32-18-28-6-2-4-8-30(28)20-38(32)22-34/h1-26H
InChIKeySEMZFQXPQMNEAA-UHFFFAOYSA-N
XLogP14.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.93
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-anthracen-2-yl-2-[2-(5-anthracen-2-yl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-1,3-thiazole
CID 59464646
5-anthracen-2-yl-2-[5-[5-[5-(5-anthracen-2-yl-1,3-thiazol-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazole
CID 59464643
2-naphthalen-2-yl-5-phenyl-1,3-thiazole
CID 90384723
2-anthracen-2-yl-1,3-benzothiazin-4-one
CID 71426550
3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
CID 59758560
2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176587942
7-(10-naphthalen-2-ylanthracen-9-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122415909
2-[7-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171597144
2-naphthalen-2-yl-[1,3]thiazolo[5,4-c]pyridine
CID 170404333
2-naphtho[2,3-b][1]benzothiol-3-yl-5-(10-phenylanthracen-9-yl)pyridine
CID 142353458
2-dibenzothiophen-3-yl-4-(3-naphthalen-2-ylphenyl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845041
2-dibenzothiophen-3-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 156673310

Frequently Asked Questions

What is the IUPAC name of 5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole?
The IUPAC name of 5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole (CID 59464640) is 5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole.
What is the SMILES notation for 5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole?
The canonical SMILES for 5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole is c1ccc2cc3cc(-c4cnc(-c5ccc6c(c5)sc5cc(-c7ncc(-c8ccc9cc%10ccccc%10cc9c8)s7)ccc56)s4)ccc3cc2c1.
What is the InChIKey of 5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole?
The InChIKey is SEMZFQXPQMNEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2S3/c1-3-7-29-19-37-21-33(11-9-31(37)17-27(29)5-1)43-25-47-45(50-43)35-13-15-39-40-16-14-36(24-42(40)49-41(39)23-35)46-48-26-44(51-46)34-12-10-32-18-28-6-2-4-8-30(28)20-38(32)22-34/h1-26H.
What are the key properties of 5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole?
5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole has a molecular weight of 702.93 g/mol, XLogP of 14.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anthracen-2-yl-2-[7-(5-anthracen-2-yl-1,3-thiazol-2-yl)dibenzothiophen-3-yl]-1,3-thiazole is sourced from PubChem (CID 59464640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).