1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine

C36H32N8O8 — CID 102068424

IUPAC1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine
SMILESO=[N+]([O-])c1cc2c(N3CC3)c(c1)Cc1cc([N+](=O)[O-])cc(c1N1CC1)Cc1cc([N+](=O)[O-])cc(c1N1CC1)Cc1cc([N+](=O)[O-])cc(c1N1CC1)C2
InChIInChI=1S/C36H32N8O8/c45-41(46)29-13-21-9-23-15-30(42(47)48)17-25(34(23)38-3-4-38)11-27-19-32(44(51)52)20-28(36(27)40-7-8-40)12-26-18-31(43(49)50)16-24(35(26)39-5-6-39)10-22(14-29)33(21)37-1-2-37/h13-20H,1-12H2
InChIKeyDBPCZPWVRYAELG-UHFFFAOYSA-N
MW704.70 g/mol
LogP5.28
Rot. Bonds8

About 1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine

1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine (PubChem CID 102068424) has the molecular formula C36H32N8O8 and a molecular weight of 704.70 g/mol. Its IUPAC name is 1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine.

Molecular Properties

Compound Name1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine
PubChem CID102068424
Molecular FormulaC36H32N8O8
Molecular Weight704.70 g/mol
Exact Mass704.23
IUPAC Name1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine
SMILESO=[N+]([O-])c1cc2c(N3CC3)c(c1)Cc1cc([N+](=O)[O-])cc(c1N1CC1)Cc1cc([N+](=O)[O-])cc(c1N1CC1)Cc1cc([N+](=O)[O-])cc(c1N1CC1)C2
InChIInChI=1S/C36H32N8O8/c45-41(46)29-13-21-9-23-15-30(42(47)48)17-25(34(23)38-3-4-38)11-27-19-32(44(51)52)20-28(36(27)40-7-8-40)12-26-18-31(43(49)50)16-24(35(26)39-5-6-39)10-22(14-29)33(21)37-1-2-37/h13-20H,1-12H2
InChIKeyDBPCZPWVRYAELG-UHFFFAOYSA-N
XLogP5.28
TPSA184.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.70
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine?
The IUPAC name of 1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine (CID 102068424) is 1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine.
What is the SMILES notation for 1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine?
The canonical SMILES for 1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine is O=[N+]([O-])c1cc2c(N3CC3)c(c1)Cc1cc([N+](=O)[O-])cc(c1N1CC1)Cc1cc([N+](=O)[O-])cc(c1N1CC1)Cc1cc([N+](=O)[O-])cc(c1N1CC1)C2.
What is the InChIKey of 1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine?
The InChIKey is DBPCZPWVRYAELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N8O8/c45-41(46)29-13-21-9-23-15-30(42(47)48)17-25(34(23)38-3-4-38)11-27-19-32(44(51)52)20-28(36(27)40-7-8-40)12-26-18-31(43(49)50)16-24(35(26)39-5-6-39)10-22(14-29)33(21)37-1-2-37/h13-20H,1-12H2.
What are the key properties of 1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine?
1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine has a molecular weight of 704.70 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine is sourced from PubChem (CID 102068424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).