8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione

C52H72N8O2S4 — CID 101168948

IUPAC8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione
SMILESS=C1NCCc2ccc(cc2)CCNC(=S)NCC(CCCCOCc2ccccc2)CNC(=S)NCCc2ccc(cc2)CCNC(=S)NCC(CCCCOCc2ccccc2)CN1
InChIInChI=1S/C52H72N8O2S4/c63-49-53-29-25-41-17-21-43(22-18-41)27-31-55-51(65)59-37-48(16-8-10-34-62-40-46-13-5-2-6-14-46)38-60-52(66)56-32-28-44-23-19-42(20-24-44)26-30-54-50(64)58-36-47(35-57-49)15-7-9-33-61-39-45-11-3-1-4-12-45/h1-6,11-14,17-24,47-48H,7-10,15-16,25-40H2,(H2,53,57,63)(H2,54,58,64)(H2,55,59,65)(H2,56,60,66)
InChIKeyMXGVRUKJLPHWES-UHFFFAOYSA-N
MW969.47 g/mol
LogP7.43
Rot. Bonds14

About 8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione

8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione (PubChem CID 101168948) has the molecular formula C52H72N8O2S4 and a molecular weight of 969.47 g/mol. Its IUPAC name is 8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione.

Molecular Properties

Compound Name8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione
PubChem CID101168948
Molecular FormulaC52H72N8O2S4
Molecular Weight969.47 g/mol
Exact Mass968.47
IUPAC Name8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione
SMILESS=C1NCCc2ccc(cc2)CCNC(=S)NCC(CCCCOCc2ccccc2)CNC(=S)NCCc2ccc(cc2)CCNC(=S)NCC(CCCCOCc2ccccc2)CN1
InChIInChI=1S/C52H72N8O2S4/c63-49-53-29-25-41-17-21-43(22-18-41)27-31-55-51(65)59-37-48(16-8-10-34-62-40-46-13-5-2-6-14-46)38-60-52(66)56-32-28-44-23-19-42(20-24-44)26-30-54-50(64)58-36-47(35-57-49)15-7-9-33-61-39-45-11-3-1-4-12-45/h1-6,11-14,17-24,47-48H,7-10,15-16,25-40H2,(H2,53,57,63)(H2,54,58,64)(H2,55,59,65)(H2,56,60,66)
InChIKeyMXGVRUKJLPHWES-UHFFFAOYSA-N
XLogP7.43
TPSA114.70 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.47
LogP ≤ 57.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione?
The IUPAC name of 8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione (CID 101168948) is 8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione.
What is the SMILES notation for 8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione?
The canonical SMILES for 8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione is S=C1NCCc2ccc(cc2)CCNC(=S)NCC(CCCCOCc2ccccc2)CNC(=S)NCCc2ccc(cc2)CCNC(=S)NCC(CCCCOCc2ccccc2)CN1.
What is the InChIKey of 8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione?
The InChIKey is MXGVRUKJLPHWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N8O2S4/c63-49-53-29-25-41-17-21-43(22-18-41)27-31-55-51(65)59-37-48(16-8-10-34-62-40-46-13-5-2-6-14-46)38-60-52(66)56-32-28-44-23-19-42(20-24-44)26-30-54-50(64)58-36-47(35-57-49)15-7-9-33-61-39-45-11-3-1-4-12-45/h1-6,11-14,17-24,47-48H,7-10,15-16,25-40H2,(H2,53,57,63)(H2,54,58,64)(H2,55,59,65)(H2,56,60,66).
What are the key properties of 8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione?
8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione has a molecular weight of 969.47 g/mol, XLogP of 7.43, 14 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,25-bis(4-phenylmethoxybutyl)-4,6,10,12,21,23,27,29-octazatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene-5,11,22,28-tetrathione is sourced from PubChem (CID 101168948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).