4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene

C65H72N2O2S2 — CID 118369021

IUPAC4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene
SMILESC#CC#CC#CC#CC#CC(CCCCCCCCCCCC)COc1nc2cccc3c4c(-c5cccs5)c(OCC(C)CCCCCCCCCCCC)nc5cccc(c(c1-c1cccs1)c23)c54
InChIInChI=1S/C65H72N2O2S2/c1-5-8-11-14-17-20-22-24-27-30-37-50(4)48-68-64-62(56-44-35-46-70-56)60-52-40-34-43-55-59(52)61(53-41-33-42-54(66-64)58(53)60)63(57-45-36-47-71-57)65(67-55)69-49-51(38-31-28-25-19-16-13-10-7-3)39-32-29-26-23-21-18-15-12-9-6-2/h3,33-36,40-47,50-51H,5-6,8-9,11-12,14-15,17-18,20-24,26-27,29-30,32,37,39,48-49H2,1-2,4H3
InChIKeyDZKOSTPCJYBQJJ-UHFFFAOYSA-N
MW977.44 g/mol
LogP18.26
Rot. Bonds30

About 4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene

4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene (PubChem CID 118369021) has the molecular formula C65H72N2O2S2 and a molecular weight of 977.44 g/mol. Its IUPAC name is 4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene.

Molecular Properties

Compound Name4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene
PubChem CID118369021
Molecular FormulaC65H72N2O2S2
Molecular Weight977.44 g/mol
Exact Mass976.50
IUPAC Name4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene
SMILESC#CC#CC#CC#CC#CC(CCCCCCCCCCCC)COc1nc2cccc3c4c(-c5cccs5)c(OCC(C)CCCCCCCCCCCC)nc5cccc(c(c1-c1cccs1)c23)c54
InChIInChI=1S/C65H72N2O2S2/c1-5-8-11-14-17-20-22-24-27-30-37-50(4)48-68-64-62(56-44-35-46-70-56)60-52-40-34-43-55-59(52)61(53-41-33-42-54(66-64)58(53)60)63(57-45-36-47-71-57)65(67-55)69-49-51(38-31-28-25-19-16-13-10-7-3)39-32-29-26-23-21-18-15-12-9-6-2/h3,33-36,40-47,50-51H,5-6,8-9,11-12,14-15,17-18,20-24,26-27,29-30,32,37,39,48-49H2,1-2,4H3
InChIKeyDZKOSTPCJYBQJJ-UHFFFAOYSA-N
XLogP18.26
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.44
LogP ≤ 518.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene with MolForge

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Related Compounds

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2-(5-Tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline
CID 70951134
2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine
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4,13-Bis(2-ethylhexoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene
CID 118369020
4,16-Dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
CID 118369022
12,29-Bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
CID 118369024
12,29-Bis(2-decyltetradecoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
CID 118369025
12,29-Bis(2-ethylhexoxy)-4,16-bis(5-hexylthiophen-2-yl)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
CID 118369026
12,29-Bis(2-ethylhexoxy)-4-(5-hexylthiophen-2-yl)-16-(5-methylthiophen-2-yl)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
CID 118369027
4,13-Dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene
CID 118369422

Frequently Asked Questions

What is the IUPAC name of 4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene?
The IUPAC name of 4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene (CID 118369021) is 4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene.
What is the SMILES notation for 4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene?
The canonical SMILES for 4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene is C#CC#CC#CC#CC#CC(CCCCCCCCCCCC)COc1nc2cccc3c4c(-c5cccs5)c(OCC(C)CCCCCCCCCCCC)nc5cccc(c(c1-c1cccs1)c23)c54.
What is the InChIKey of 4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene?
The InChIKey is DZKOSTPCJYBQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H72N2O2S2/c1-5-8-11-14-17-20-22-24-27-30-37-50(4)48-68-64-62(56-44-35-46-70-56)60-52-40-34-43-55-59(52)61(53-41-33-42-54(66-64)58(53)60)63(57-45-36-47-71-57)65(67-55)69-49-51(38-31-28-25-19-16-13-10-7-3)39-32-29-26-23-21-18-15-12-9-6-2/h3,33-36,40-47,50-51H,5-6,8-9,11-12,14-15,17-18,20-24,26-27,29-30,32,37,39,48-49H2,1-2,4H3.
What are the key properties of 4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene?
4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene has a molecular weight of 977.44 g/mol, XLogP of 18.26, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-deca-1,3,5,7,9-pentaynyltetradecoxy)-13-(2-methyltetradecoxy)-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene is sourced from PubChem (CID 118369021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).