7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole

C30H32S2 — CID 153456412

IUPAC7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
SMILESCCCCCCCCCCc1ccc(-c2cc3cc4cc5ccsc5cc4cc3s2)cc1
InChIInChI=1S/C30H32S2/c1-2-3-4-5-6-7-8-9-10-22-11-13-23(14-12-22)29-21-27-18-25-17-24-15-16-31-28(24)19-26(25)20-30(27)32-29/h11-21H,2-10H2,1H3
InChIKeyHNQBVVDTOXIEKQ-UHFFFAOYSA-N
MW456.72 g/mol
LogP10.62
Rot. Bonds10

About 7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole

7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole (PubChem CID 153456412) has the molecular formula C30H32S2 and a molecular weight of 456.72 g/mol. Its IUPAC name is 7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole.

Molecular Properties

Compound Name7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
PubChem CID153456412
Molecular FormulaC30H32S2
Molecular Weight456.72 g/mol
Exact Mass456.19
IUPAC Name7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
SMILESCCCCCCCCCCc1ccc(-c2cc3cc4cc5ccsc5cc4cc3s2)cc1
InChIInChI=1S/C30H32S2/c1-2-3-4-5-6-7-8-9-10-22-11-13-23(14-12-22)29-21-27-18-25-17-24-15-16-31-28(24)19-26(25)20-30(27)32-29/h11-21H,2-10H2,1H3
InChIKeyHNQBVVDTOXIEKQ-UHFFFAOYSA-N
XLogP10.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
CID 140749582
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 167099920
6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 158613956
6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
CID 58411525
6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
CID 146620994
7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene
CID 89302627
7-(5-decylthiophen-2-yl)-[1]benzotellurolo[5,6-f][1]benzothiole
CID 153495211
2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole
CID 134205472
1-octyl-4-(4-octylphenyl)benzene
CID 22766415

Frequently Asked Questions

What is the IUPAC name of 7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole?
The IUPAC name of 7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole (CID 153456412) is 7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole.
What is the SMILES notation for 7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole?
The canonical SMILES for 7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole is CCCCCCCCCCc1ccc(-c2cc3cc4cc5ccsc5cc4cc3s2)cc1.
What is the InChIKey of 7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole?
The InChIKey is HNQBVVDTOXIEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32S2/c1-2-3-4-5-6-7-8-9-10-22-11-13-23(14-12-22)29-21-27-18-25-17-24-15-16-31-28(24)19-26(25)20-30(27)32-29/h11-21H,2-10H2,1H3.
What are the key properties of 7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole?
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole has a molecular weight of 456.72 g/mol, XLogP of 10.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole is sourced from PubChem (CID 153456412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).