3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene

C20H11N3O6 — CID 23660787

IUPAC3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene
SMILESO=[N+]([O-])c1ccc2c(c1)C1c3cc([N+](=O)[O-])ccc3C2c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C20H11N3O6/c24-21(25)10-4-6-12-15(8-10)18-14-2-1-3-17(23(28)29)20(14)19(12)13-7-5-11(22(26)27)9-16(13)18/h1-9,18-19H
InChIKeyPGSHRCFSNGMLMW-UHFFFAOYSA-N
MW389.32 g/mol
LogP4.40
Rot. Bonds3

About 3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene

3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene (PubChem CID 23660787) has the molecular formula C20H11N3O6 and a molecular weight of 389.32 g/mol. Its IUPAC name is 3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene
PubChem CID23660787
Molecular FormulaC20H11N3O6
Molecular Weight389.32 g/mol
Exact Mass389.06
IUPAC Name3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene
SMILESO=[N+]([O-])c1ccc2c(c1)C1c3cc([N+](=O)[O-])ccc3C2c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C20H11N3O6/c24-21(25)10-4-6-12-15(8-10)18-14-2-1-3-17(23(28)29)20(14)19(12)13-7-5-11(22(26)27)9-16(13)18/h1-9,18-19H
InChIKeyPGSHRCFSNGMLMW-UHFFFAOYSA-N
XLogP4.40
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene?
The IUPAC name of 3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene (CID 23660787) is 3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene?
The canonical SMILES for 3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene is O=[N+]([O-])c1ccc2c(c1)C1c3cc([N+](=O)[O-])ccc3C2c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene?
The InChIKey is PGSHRCFSNGMLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O6/c24-21(25)10-4-6-12-15(8-10)18-14-2-1-3-17(23(28)29)20(14)19(12)13-7-5-11(22(26)27)9-16(13)18/h1-9,18-19H.
What are the key properties of 3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene?
3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene has a molecular weight of 389.32 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 23660787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).