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

C57H60N2O2S4 — CID 118369027

IUPAC12,29-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
SMILESCCCCCCc1ccc(-c2cc3c4ccc5nc(OCC(CC)CCCC)c6c7sc(-c8ccc(C)s8)cc7c7ccc8nc(OCC(CC)CCCC)c(c3s2)c2c8c7c6c5c42)s1
InChIInChI=1S/C57H60N2O2S4/c1-7-12-15-16-19-35-21-27-43(63-35)45-29-39-37-23-25-41-49-47(37)51-48-40(59-57(53(51)55(39)65-45)61-31-34(11-5)18-14-9-3)24-22-36-38-28-44(42-26-20-32(6)62-42)64-54(38)52(50(49)46(36)48)56(58-41)60-30-33(10-4)17-13-8-2/h20-29,33-34H,7-19,30-31H2,1-6H3
InChIKeyVDGISTKUWPRSNU-UHFFFAOYSA-N
MW933.39 g/mol
LogP19.22
Rot. Bonds21

About 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

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 (PubChem CID 118369027) has the molecular formula C57H60N2O2S4 and a molecular weight of 933.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,29-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
PubChem CID118369027
Molecular FormulaC57H60N2O2S4
Molecular Weight933.39 g/mol
Exact Mass932.35
IUPAC Name12,29-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
SMILESCCCCCCc1ccc(-c2cc3c4ccc5nc(OCC(CC)CCCC)c6c7sc(-c8ccc(C)s8)cc7c7ccc8nc(OCC(CC)CCCC)c(c3s2)c2c8c7c6c5c42)s1
InChIInChI=1S/C57H60N2O2S4/c1-7-12-15-16-19-35-21-27-43(63-35)45-29-39-37-23-25-41-49-47(37)51-48-40(59-57(53(51)55(39)65-45)61-31-34(11-5)18-14-9-3)24-22-36-38-28-44(42-26-20-32(6)62-42)64-54(38)52(50(49)46(36)48)56(58-41)60-30-33(10-4)17-13-8-2/h20-29,33-34H,7-19,30-31H2,1-6H3
InChIKeyVDGISTKUWPRSNU-UHFFFAOYSA-N
XLogP19.22
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.39
LogP ≤ 519.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccc(-c2cc3c4ccc5nc(OCC(CC)CCCC)c6c7sc(-c8ccc(C)s8)cc7c7ccc8nc(OCC(CC)CCCC)c(c3s2)c2c8c7c6c5c42)s1.
What is the InChIKey of 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?
The InChIKey is VDGISTKUWPRSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N2O2S4/c1-7-12-15-16-19-35-21-27-43(63-35)45-29-39-37-23-25-41-49-47(37)51-48-40(59-57(53(51)55(39)65-45)61-31-34(11-5)18-14-9-3)24-22-36-38-28-44(42-26-20-32(6)62-42)64-54(38)52(50(49)46(36)48)56(58-41)60-30-33(10-4)17-13-8-2/h20-29,33-34H,7-19,30-31H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 933.39 g/mol, XLogP of 19.22, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118369027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).