3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole

C38H22S2 — CID 176744922

IUPAC3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
SMILESc1ccc2cc(-c3c4ccccc4c(-c4csc5c4ccc4c6ccccc6sc45)c4ccccc34)ccc2c1
InChIInChI=1S/C38H22S2/c1-2-10-24-21-25(18-17-23(24)9-1)35-27-12-3-5-14-29(27)36(30-15-6-4-13-28(30)35)33-22-39-37-32(33)20-19-31-26-11-7-8-16-34(26)40-38(31)37/h1-22H
InChIKeySYNJCNPZEMQDKW-UHFFFAOYSA-N
MW542.73 g/mol
LogP12.06
Rot. Bonds2

About 3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole

3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole (PubChem CID 176744922) has the molecular formula C38H22S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole.

Molecular Properties

Compound Name3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
PubChem CID176744922
Molecular FormulaC38H22S2
Molecular Weight542.73 g/mol
Exact Mass542.12
IUPAC Name3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
SMILESc1ccc2cc(-c3c4ccccc4c(-c4csc5c4ccc4c6ccccc6sc45)c4ccccc34)ccc2c1
InChIInChI=1S/C38H22S2/c1-2-10-24-21-25(18-17-23(24)9-1)35-27-12-3-5-14-29(27)36(30-15-6-4-13-28(30)35)33-22-39-37-32(33)20-19-31-26-11-7-8-16-34(26)40-38(31)37/h1-22H
InChIKeySYNJCNPZEMQDKW-UHFFFAOYSA-N
XLogP12.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130186430
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 122425735
4-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 174273152
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyldibenzothiophene
CID 59413088
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121
16-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186367
4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186438
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
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186299
6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122425732
12-(10-naphthalen-2-ylanthracen-9-yl)-3,14-dithiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
CID 130190751
17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 122415687

Frequently Asked Questions

What is the IUPAC name of 3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole?
The IUPAC name of 3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole (CID 176744922) is 3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole.
What is the SMILES notation for 3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole?
The canonical SMILES for 3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole is c1ccc2cc(-c3c4ccccc4c(-c4csc5c4ccc4c6ccccc6sc45)c4ccccc34)ccc2c1.
What is the InChIKey of 3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole?
The InChIKey is SYNJCNPZEMQDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S2/c1-2-10-24-21-25(18-17-23(24)9-1)35-27-12-3-5-14-29(27)36(30-15-6-4-13-28(30)35)33-22-39-37-32(33)20-19-31-26-11-7-8-16-34(26)40-38(31)37/h1-22H.
What are the key properties of 3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole?
3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole has a molecular weight of 542.73 g/mol, XLogP of 12.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole is sourced from PubChem (CID 176744922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).