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

C42H42N2O2S2 — CID 118369024

IUPAC12,29-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
SMILESCCCCC(CC)COc1nc2ccc3c4ccsc4c4c(OCC(CC)CCCC)nc5ccc6c7ccsc7c1c1c2c3c4c5c61
InChIInChI=1S/C42H42N2O2S2/c1-5-9-11-23(7-3)21-45-41-37-35-31-25(27-17-19-47-39(27)37)14-16-30-34(31)36-32-26(13-15-29(43-41)33(32)35)28-18-20-48-40(28)38(36)42(44-30)46-22-24(8-4)12-10-6-2/h13-20,23-24H,5-12,21-22H2,1-4H3
InChIKeyJOKCNWVFSJBLSL-UHFFFAOYSA-N
MW670.94 g/mol
LogP13.33
Rot. Bonds14

About 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

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 (PubChem CID 118369024) has the molecular formula C42H42N2O2S2 and a molecular weight of 670.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,29-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
PubChem CID118369024
Molecular FormulaC42H42N2O2S2
Molecular Weight670.94 g/mol
Exact Mass670.27
IUPAC Name12,29-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
SMILESCCCCC(CC)COc1nc2ccc3c4ccsc4c4c(OCC(CC)CCCC)nc5ccc6c7ccsc7c1c1c2c3c4c5c61
InChIInChI=1S/C42H42N2O2S2/c1-5-9-11-23(7-3)21-45-41-37-35-31-25(27-17-19-47-39(27)37)14-16-30-34(31)36-32-26(13-15-29(43-41)33(32)35)28-18-20-48-40(28)38(36)42(44-30)46-22-24(8-4)12-10-6-2/h13-20,23-24H,5-12,21-22H2,1-4H3
InChIKeyJOKCNWVFSJBLSL-UHFFFAOYSA-N
XLogP13.33
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.94
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)COc1nc2ccc3c4ccsc4c4c(OCC(CC)CCCC)nc5ccc6c7ccsc7c1c1c2c3c4c5c61.
What is the InChIKey of 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?
The InChIKey is JOKCNWVFSJBLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2O2S2/c1-5-9-11-23(7-3)21-45-41-37-35-31-25(27-17-19-47-39(27)37)14-16-30-34(31)36-32-26(13-15-29(43-41)33(32)35)28-18-20-48-40(28)38(36)42(44-30)46-22-24(8-4)12-10-6-2/h13-20,23-24H,5-12,21-22H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 670.94 g/mol, XLogP of 13.33, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118369024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).