12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene]

C38H44N4 — CID 75220741

About 12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene]

12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene] (PubChem CID 75220741) has the molecular formula C38H44N4 and a molecular weight of 556.80 g/mol. Its IUPAC name is 12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene].

Molecular Properties

• Compound Name: 12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene]
• PubChem CID: 75220741
• Molecular Formula: C38H44N4
• Molecular Weight: 556.80 g/mol
• Exact Mass: 556.36
• IUPAC Name: 12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene]
• SMILES: CCC1CN2CCC34C5=C(CC6(CN5c5ccccc53)C3=Nc5ccccc5C35CCN3CC(CC)C6CC35)C1CC24
• InChI: InChI=1S/C38H44N4/c1-3-23-20-40-15-13-37-28-10-6-8-12-31(28)42-22-36(19-26(34(37)42)25(23)17-32(37)40)29-18-33-38(14-16-41(33)21-24(29)4-2)27-9-5-7-11-30(27)39-35(36)38/h5-12,23-25,29,32-33H,3-4,13-22H2,1-2H3
• InChIKey: NIWAAJOAUHCXJR-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 22.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.80
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene]?

The IUPAC name of 12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene] (CID 75220741) is 12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene].

What is the SMILES notation for 12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene]?

The canonical SMILES for 12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene] is CCC1CN2CCC34C5=C(CC6(CN5c5ccccc53)C3=Nc5ccccc5C35CCN3CC(CC)C6CC35)C1CC24.

What is the InChIKey of 12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene]?

The InChIKey is NIWAAJOAUHCXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4/c1-3-23-20-40-15-13-37-28-10-6-8-12-31(28)42-22-36(19-26(34(37)42)25(23)17-32(37)40)29-18-33-38(14-16-41(33)21-24(29)4-2)27-9-5-7-11-30(27)39-35(36)38/h5-12,23-25,29,32-33H,3-4,13-22H2,1-2H3.

What are the key properties of 12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene]?

12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene] has a molecular weight of 556.80 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene] is sourced from PubChem (CID 75220741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).