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

C62H70N2O2S4 — CID 118369026

About 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

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 (PubChem CID 118369026) has the molecular formula C62H70N2O2S4 and a molecular weight of 1003.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118369026
• Molecular Formula: C62H70N2O2S4
• Molecular Weight: 1003.52 g/mol
• Exact Mass: 1002.43
• IUPAC Name: 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
• SMILES: CCCCCCc1ccc(-c2cc3c4ccc5nc(OCC(CC)CCCC)c6c7sc(-c8ccc(CCCCCC)s8)cc7c7ccc8nc(OCC(CC)CCCC)c(c3s2)c2c8c7c6c5c42)s1
• InChI: InChI=1S/C62H70N2O2S4/c1-7-13-17-19-23-39-25-31-47(67-39)49-33-43-41-27-29-45-53-51(41)55-54-46(63-61(57(55)59(43)69-49)65-35-37(11-5)21-15-9-3)30-28-42-44-34-50(48-32-26-40(68-48)24-20-18-14-8-2)70-60(44)58(56(53)52(42)54)62(64-45)66-36-38(12-6)22-16-10-4/h25-34,37-38H,7-24,35-36H2,1-6H3
• InChIKey: MIKWAVJZWGZDIH-UHFFFAOYSA-N
• XLogP: 21.03
• TPSA: 44.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.52
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCc1ccc(-c2cc3c4ccc5nc(OCC(CC)CCCC)c6c7sc(-c8ccc(CCCCCC)s8)cc7c7ccc8nc(OCC(CC)CCCC)c(c3s2)c2c8c7c6c5c42)s1.

What is the InChIKey of 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?

The InChIKey is MIKWAVJZWGZDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70N2O2S4/c1-7-13-17-19-23-39-25-31-47(67-39)49-33-43-41-27-29-45-53-51(41)55-54-46(63-61(57(55)59(43)69-49)65-35-37(11-5)21-15-9-3)30-28-42-44-34-50(48-32-26-40(68-48)24-20-18-14-8-2)70-60(44)58(56(53)52(42)54)62(64-45)66-36-38(12-6)22-16-10-4/h25-34,37-38H,7-24,35-36H2,1-6H3.

What are the key properties of 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?

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 has a molecular weight of 1003.52 g/mol, XLogP of 21.03, 26 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)-4,16-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 is sourced from PubChem (CID 118369026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).