6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione

C30H24N6O9 — CID 102573138

IUPAC6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione
SMILESC=CCN1C(=O)c2cc(cc([N+](=O)[O-])c2)N(CC=C)C(=O)c2cc(cc([N+](=O)[O-])c2)N(CC=C)C(=O)c2cc1cc([N+](=O)[O-])c2
InChIInChI=1S/C30H24N6O9/c1-4-7-31-22-10-20(14-25(16-22)34(40)41)29(38)33(9-6-3)24-12-21(15-27(18-24)36(44)45)30(39)32(8-5-2)23-11-19(28(31)37)13-26(17-23)35(42)43/h4-6,10-18H,1-3,7-9H2
InChIKeyMKSMSLQQKNPPFJ-UHFFFAOYSA-N
MW612.56 g/mol
LogP5.22
Rot. Bonds9

About 6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione

6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione (PubChem CID 102573138) has the molecular formula C30H24N6O9 and a molecular weight of 612.56 g/mol. Its IUPAC name is 6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione.

Molecular Properties

Compound Name6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione
PubChem CID102573138
Molecular FormulaC30H24N6O9
Molecular Weight612.56 g/mol
Exact Mass612.16
IUPAC Name6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione
SMILESC=CCN1C(=O)c2cc(cc([N+](=O)[O-])c2)N(CC=C)C(=O)c2cc(cc([N+](=O)[O-])c2)N(CC=C)C(=O)c2cc1cc([N+](=O)[O-])c2
InChIInChI=1S/C30H24N6O9/c1-4-7-31-22-10-20(14-25(16-22)34(40)41)29(38)33(9-6-3)24-12-21(15-27(18-24)36(44)45)30(39)32(8-5-2)23-11-19(28(31)37)13-26(17-23)35(42)43/h4-6,10-18H,1-3,7-9H2
InChIKeyMKSMSLQQKNPPFJ-UHFFFAOYSA-N
XLogP5.22
TPSA190.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione?
The IUPAC name of 6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione (CID 102573138) is 6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione.
What is the SMILES notation for 6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione?
The canonical SMILES for 6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione is C=CCN1C(=O)c2cc(cc([N+](=O)[O-])c2)N(CC=C)C(=O)c2cc(cc([N+](=O)[O-])c2)N(CC=C)C(=O)c2cc1cc([N+](=O)[O-])c2.
What is the InChIKey of 6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione?
The InChIKey is MKSMSLQQKNPPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O9/c1-4-7-31-22-10-20(14-25(16-22)34(40)41)29(38)33(9-6-3)24-12-21(15-27(18-24)36(44)45)30(39)32(8-5-2)23-11-19(28(31)37)13-26(17-23)35(42)43/h4-6,10-18H,1-3,7-9H2.
What are the key properties of 6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione?
6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione has a molecular weight of 612.56 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,20-trinitro-2,9,16-tris(prop-2-enyl)-2,9,16-triazatetracyclo[16.3.1.14,8.111,15]tetracosa-1(21),4(24),5,7,11(23),12,14,18(22),19-nonaene-3,10,17-trione is sourced from PubChem (CID 102573138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).