25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

C36H38N2O8 — CID 10532005

About 25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene (PubChem CID 10532005) has the molecular formula C36H38N2O8 and a molecular weight of 626.71 g/mol. Its IUPAC name is 25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene.

Molecular Properties

• Compound Name: 25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
• PubChem CID: 10532005
• Molecular Formula: C36H38N2O8
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.26
• IUPAC Name: 25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
• SMILES: CCOc1c2cccc1Cc1cc([N+](=O)[O-])cc(c1OCC)Cc1cccc(c1OCC)Cc1cc([N+](=O)[O-])cc(c1OCC)C2
• InChI: InChI=1S/C36H38N2O8/c1-5-43-33-23-11-9-12-24(33)16-28-20-32(38(41)42)22-30(36(28)46-8-4)18-26-14-10-13-25(34(26)44-6-2)17-29-21-31(37(39)40)19-27(15-23)35(29)45-7-3/h9-14,19-22H,5-8,15-18H2,1-4H3
• InChIKey: BCWYKSBZBWLJJA-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 123.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?

The IUPAC name of 25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene (CID 10532005) is 25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene.

What is the SMILES notation for 25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?

The canonical SMILES for 25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene is CCOc1c2cccc1Cc1cc([N+](=O)[O-])cc(c1OCC)Cc1cccc(c1OCC)Cc1cc([N+](=O)[O-])cc(c1OCC)C2.

What is the InChIKey of 25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?

The InChIKey is BCWYKSBZBWLJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O8/c1-5-43-33-23-11-9-12-24(33)16-28-20-32(38(41)42)22-30(36(28)46-8-4)18-26-14-10-13-25(34(26)44-6-2)17-29-21-31(37(39)40)19-27(15-23)35(29)45-7-3/h9-14,19-22H,5-8,15-18H2,1-4H3.

What are the key properties of 25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?

25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene has a molecular weight of 626.71 g/mol, XLogP of 7.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene is sourced from PubChem (CID 10532005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).