4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene

C64H80Cl2GeN8O8 — CID 16687804

About 4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene

4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene (PubChem CID 16687804) has the molecular formula C64H80Cl2GeN8O8 and a molecular weight of 1232.91 g/mol. Its IUPAC name is 4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene.

Molecular Properties

• Compound Name: 4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
• PubChem CID: 16687804
• Molecular Formula: C64H80Cl2GeN8O8
• Molecular Weight: 1232.91 g/mol
• Exact Mass: 1232.47
• IUPAC Name: 4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
• SMILES: CCCCOc1cc2c(cc1OCCCC)/C1=N/c3c4cc(OCCCC)c(OCCCC)cc4c4n3[Ge](Cl)(Cl)n3/c(c5cc(OCCCC)c(OCCCC)cc5/c3=N/C3=N/C(=N\4)c4cc(OCCCC)c(OCCCC)cc43)=N\C2=N1
• InChI: InChI=1S/C64H80Cl2GeN8O8/c1-9-17-25-76-49-33-41-42(34-50(49)77-26-18-10-2)58-68-57(41)70-61-45-37-53(80-29-21-13-5)54(81-30-22-14-6)38-46(45)63-72-59-43-35-51(78-27-19-11-3)52(79-28-20-12-4)36-44(43)60(69-59)73-64-48-40-56(83-32-24-16-8)55(82-31-23-15-7)39-47(48)62(71-58)75(64)67(65,66)74(61)63/h33-40H,9-32H2,1-8H3/b70-57-,70-61-,71-58-,71-62-,72-59-,72-63-,73-60-,73-64-
• InChIKey: MELZAMVNNRSWOD-YGZUAQALSA-N
• XLogP: 15.28
• TPSA: 157.86 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.91
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene?

The IUPAC name of 4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene (CID 16687804) is 4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene.

What is the SMILES notation for 4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene?

The canonical SMILES for 4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene is CCCCOc1cc2c(cc1OCCCC)/C1=N/c3c4cc(OCCCC)c(OCCCC)cc4c4n3[Ge](Cl)(Cl)n3/c(c5cc(OCCCC)c(OCCCC)cc5/c3=N/C3=N/C(=N\4)c4cc(OCCCC)c(OCCCC)cc43)=N\C2=N1.

What is the InChIKey of 4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene?

The InChIKey is MELZAMVNNRSWOD-YGZUAQALSA-N. The full InChI is InChI=1S/C64H80Cl2GeN8O8/c1-9-17-25-76-49-33-41-42(34-50(49)77-26-18-10-2)58-68-57(41)70-61-45-37-53(80-29-21-13-5)54(81-30-22-14-6)38-46(45)63-72-59-43-35-51(78-27-19-11-3)52(79-28-20-12-4)36-44(43)60(69-59)73-64-48-40-56(83-32-24-16-8)55(82-31-23-15-7)39-47(48)62(71-58)75(64)67(65,66)74(61)63/h33-40H,9-32H2,1-8H3/b70-57-,70-61-,71-58-,71-62-,72-59-,72-63-,73-60-,73-64-.

What are the key properties of 4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene?

4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene has a molecular weight of 1232.91 g/mol, XLogP of 15.28, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene is sourced from PubChem (CID 16687804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).