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

C74H106N2O2S2 — CID 118369025

IUPAC12,29-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
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COc1nc2ccc3c4ccsc4c4c(OCC(CCCCCCCCCC)CCCCCCCCCCCC)nc5ccc6c7ccsc7c1c1c2c3c4c5c61
InChIInChI=1S/C74H106N2O2S2/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-77-73-69-67-63-57(59-49-51-79-71(59)69)46-48-62-66(63)68-64-58(45-47-61(75-73)65(64)67)60-50-52-80-72(60)70(68)74(76-62)78-54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3
InChIKeyCKQXSFPRIVBDTK-UHFFFAOYSA-N
MW1119.81 g/mol
LogP25.81
Rot. Bonds46

About 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

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 (PubChem CID 118369025) has the molecular formula C74H106N2O2S2 and a molecular weight of 1119.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,29-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
PubChem CID118369025
Molecular FormulaC74H106N2O2S2
Molecular Weight1119.81 g/mol
Exact Mass1118.77
IUPAC Name12,29-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
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COc1nc2ccc3c4ccsc4c4c(OCC(CCCCCCCCCC)CCCCCCCCCCCC)nc5ccc6c7ccsc7c1c1c2c3c4c5c61
InChIInChI=1S/C74H106N2O2S2/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-77-73-69-67-63-57(59-49-51-79-71(59)69)46-48-62-66(63)68-64-58(45-47-61(75-73)65(64)67)60-50-52-80-72(60)70(68)74(76-62)78-54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3
InChIKeyCKQXSFPRIVBDTK-UHFFFAOYSA-N
XLogP25.81
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.81
LogP ≤ 525.81
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'}

Analyze 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 with MolForge

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Related Compounds

29-[(2R)-2-ethylhexoxy]-12-[(2S)-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 168327414
6-(2-Methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine
CID 165167971
2-(4-Butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline
CID 89447972
20-(4-Methoxyphenyl)-6,9-diphenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 89609155
5-(4-Methoxyphenyl)-9,20-diphenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 89609205
5-Cyclohexa-2,4-dien-1-yl-22-(4-methoxyphenyl)-18-phenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
CID 89609360
4,34-Bis(4-methoxyphenyl)-8,30-diphenyl-19-thia-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene
CID 89961005
22-(4-Methoxyphenyl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
CID 117683990
12-(4-Methoxyphenyl)-22-phenyl-7-thia-22-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene
CID 117878546
12-(4-Methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene
CID 117878558
12-(4-Methoxyphenyl)-11,16-diphenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene
CID 117878569
16-(4-Methoxyphenyl)-20-phenyl-11-thia-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaene
CID 117878604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCC(CCCCCCCCCC)COc1nc2ccc3c4ccsc4c4c(OCC(CCCCCCCCCC)CCCCCCCCCCCC)nc5ccc6c7ccsc7c1c1c2c3c4c5c61.
What is the InChIKey of 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?
The InChIKey is CKQXSFPRIVBDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H106N2O2S2/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-77-73-69-67-63-57(59-49-51-79-71(59)69)46-48-62-66(63)68-64-58(45-47-61(75-73)65(64)67)60-50-52-80-72(60)70(68)74(76-62)78-54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1119.81 g/mol, XLogP of 25.81, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118369025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).