4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole

C44H46S2 — CID 68615842

IUPAC4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole
SMILESCCCCCCCc1c(CCCCCCC)c2cc(-c3ccc4ccccc4c3)sc2c2sc(-c3ccc4ccccc4c3)cc12
InChIInChI=1S/C44H46S2/c1-3-5-7-9-11-21-37-38(22-12-10-8-6-4-2)40-30-42(36-26-24-32-18-14-16-20-34(32)28-36)46-44(40)43-39(37)29-41(45-43)35-25-23-31-17-13-15-19-33(31)27-35/h13-20,23-30H,3-12,21-22H2,1-2H3
InChIKeyASRHVSHRAQQGPU-UHFFFAOYSA-N
MW638.99 g/mol
LogP14.78
Rot. Bonds14

About 4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole

4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole (PubChem CID 68615842) has the molecular formula C44H46S2 and a molecular weight of 638.99 g/mol. Its IUPAC name is 4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole.

Molecular Properties

Compound Name4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole
PubChem CID68615842
Molecular FormulaC44H46S2
Molecular Weight638.99 g/mol
Exact Mass638.30
IUPAC Name4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole
SMILESCCCCCCCc1c(CCCCCCC)c2cc(-c3ccc4ccccc4c3)sc2c2sc(-c3ccc4ccccc4c3)cc12
InChIInChI=1S/C44H46S2/c1-3-5-7-9-11-21-37-38(22-12-10-8-6-4-2)40-30-42(36-26-24-32-18-14-16-20-34(32)28-36)46-44(40)43-39(37)29-41(45-43)35-25-23-31-17-13-15-19-33(31)27-35/h13-20,23-30H,3-12,21-22H2,1-2H3
InChIKeyASRHVSHRAQQGPU-UHFFFAOYSA-N
XLogP14.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.99
LogP ≤ 514.78
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

1-dodecyl-2-naphthalen-2-ylpyrene
CID 174543622
2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
CID 141251586
2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 140768442
5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline
CID 89447962
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
3-dodecyl-2-naphthalen-2-ylthiophene
CID 173129143
2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112
1,2-dihexylnaphtho[2,3-e][1]benzothiole
CID 141119739
2-naphthalen-2-yl-4,5,7-triphenylthieno[3,2-e][1]benzothiole
CID 102170706
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
9-naphthalen-2-yl-2-octylanthracene
CID 174689718
ethane;2-hexylnaphthalene
CID 142191207

Frequently Asked Questions

What is the IUPAC name of 4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole?
The IUPAC name of 4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole (CID 68615842) is 4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole.
What is the SMILES notation for 4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole?
The canonical SMILES for 4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole is CCCCCCCc1c(CCCCCCC)c2cc(-c3ccc4ccccc4c3)sc2c2sc(-c3ccc4ccccc4c3)cc12.
What is the InChIKey of 4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole?
The InChIKey is ASRHVSHRAQQGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46S2/c1-3-5-7-9-11-21-37-38(22-12-10-8-6-4-2)40-30-42(36-26-24-32-18-14-16-20-34(32)28-36)46-44(40)43-39(37)29-41(45-43)35-25-23-31-17-13-15-19-33(31)27-35/h13-20,23-30H,3-12,21-22H2,1-2H3.
What are the key properties of 4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole?
4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole has a molecular weight of 638.99 g/mol, XLogP of 14.78, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole is sourced from PubChem (CID 68615842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).