2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene

C42H38N4S6 — CID 59467686

IUPAC2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
SMILESCCCCCCc1c2nc3cc(-c4ccc(-c5cccs5)s4)sc3nc2c(CCCCCC)c2nc3cc(-c4ccc(-c5cccs5)s4)sc3nc12
InChIInChI=1S/C42H38N4S6/c1-3-5-7-9-13-25-37-40(46-42-27(43-37)23-35(52-42)33-19-17-31(49-33)29-15-11-21-47-29)26(14-10-8-6-4-2)38-39(25)45-41-28(44-38)24-36(51-41)34-20-18-32(50-34)30-16-12-22-48-30/h11-12,15-24H,3-10,13-14H2,1-2H3
InChIKeyAYSSFIOTXVIUFM-UHFFFAOYSA-N
MW791.20 g/mol
LogP15.16
Rot. Bonds14

About 2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene

2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene (PubChem CID 59467686) has the molecular formula C42H38N4S6 and a molecular weight of 791.20 g/mol. Its IUPAC name is 2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene.

Molecular Properties

Compound Name2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
PubChem CID59467686
Molecular FormulaC42H38N4S6
Molecular Weight791.20 g/mol
Exact Mass790.14
IUPAC Name2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
SMILESCCCCCCc1c2nc3cc(-c4ccc(-c5cccs5)s4)sc3nc2c(CCCCCC)c2nc3cc(-c4ccc(-c5cccs5)s4)sc3nc12
InChIInChI=1S/C42H38N4S6/c1-3-5-7-9-13-25-37-40(46-42-27(43-37)23-35(52-42)33-19-17-31(49-33)29-15-11-21-47-29)26(14-10-8-6-4-2)38-39(25)45-41-28(44-38)24-36(51-41)34-20-18-32(50-34)30-16-12-22-48-30/h11-12,15-24H,3-10,13-14H2,1-2H3
InChIKeyAYSSFIOTXVIUFM-UHFFFAOYSA-N
XLogP15.16
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.20
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene with MolForge

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Related Compounds

2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
3,4-dihexyl-2-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 90025368
7,8-didecoxy-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine
CID 102340610
bis[5-[5-[bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-methylsilyl]thiophen-2-yl]thiophen-2-yl]-methyl-(5-thiophen-2-ylthiophen-2-yl)silane
CID 102519870
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
4-hexyl-2-[5-(4-hexyl-2-thiophen-2-yl-1,3-thiazol-5-yl)thiophen-2-yl]-5-thiophen-2-yl-1,3-thiazole
CID 59297189
4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1,3-thiazole
CID 101449342
4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline
CID 138972872
2-methyl-5-thiophen-2-ylthiophene;propane
CID 142257628
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
[5-[3-butyl-5-[4-butyl-5-[5-(4-butyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-trimethylsilane
CID 10700156
2,3-dimethyl-5,8-bis(5-thiophen-2-ylthiophen-2-yl)quinoxaline
CID 101404191

Frequently Asked Questions

What is the IUPAC name of 2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
The IUPAC name of 2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene (CID 59467686) is 2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene.
What is the SMILES notation for 2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
The canonical SMILES for 2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene is CCCCCCc1c2nc3cc(-c4ccc(-c5cccs5)s4)sc3nc2c(CCCCCC)c2nc3cc(-c4ccc(-c5cccs5)s4)sc3nc12.
What is the InChIKey of 2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
The InChIKey is AYSSFIOTXVIUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4S6/c1-3-5-7-9-13-25-37-40(46-42-27(43-37)23-35(52-42)33-19-17-31(49-33)29-15-11-21-47-29)26(14-10-8-6-4-2)38-39(25)45-41-28(44-38)24-36(51-41)34-20-18-32(50-34)30-16-12-22-48-30/h11-12,15-24H,3-10,13-14H2,1-2H3.
What are the key properties of 2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene has a molecular weight of 791.20 g/mol, XLogP of 15.16, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene is sourced from PubChem (CID 59467686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).