(3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione

C16H12N12O14 — CID 139147480

IUPAC(3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2ccccc21.O=[N+]([O-])N1C2C3N([N+](=O)[O-])[C@H]4[C@@H](N3[N+](=O)[O-])N([N+](=O)[O-])[C@@H]1[C@@H](N2[N+](=O)[O-])N4[N+](=O)[O-]
InChIInChI=1S/C10H6O2.C6H6N12O12/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H;1-6H/t;1-,2+,3+,4-,5?,6?
InChIKeyZPLZQEDMRBBCMB-QNEKEQHPSA-N
MW596.34 g/mol
LogP-2.42
Rot. Bonds6

About (3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione

(3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione (PubChem CID 139147480) has the molecular formula C16H12N12O14 and a molecular weight of 596.34 g/mol. Its IUPAC name is (3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione.

Molecular Properties

Compound Name(3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione
PubChem CID139147480
Molecular FormulaC16H12N12O14
Molecular Weight596.34 g/mol
Exact Mass596.06
IUPAC Name(3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2ccccc21.O=[N+]([O-])N1C2C3N([N+](=O)[O-])[C@H]4[C@@H](N3[N+](=O)[O-])N([N+](=O)[O-])[C@@H]1[C@@H](N2[N+](=O)[O-])N4[N+](=O)[O-]
InChIInChI=1S/C10H6O2.C6H6N12O12/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H;1-6H/t;1-,2+,3+,4-,5?,6?
InChIKeyZPLZQEDMRBBCMB-QNEKEQHPSA-N
XLogP-2.42
TPSA312.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.34
LogP ≤ 5-2.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium naphthalene-1,4-dione
CID 18935707
gold;naphthalene-1,4-dione
CID 159229238
hydron;naphthalene-1,4-dione
CID 174880921
hydrazine;naphthalene-1,4-dione
CID 67783218
ethane;naphthalene-1,4-dione
CID 54088717
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane
CID 158734747
naphthalene-1,4-dione diazide
CID 21225906
naphthalene-1,4-dione;1-nitroanthracene
CID 174918001
acetic acid;naphthalene-1,4-dione
CID 163817542
isoindole-1,3-dione;naphthalene-1,4-dione
CID 70478975
4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione
CID 158641233
naphthalene-1,4-dione;thiopyrylium
CID 87727819

Frequently Asked Questions

What is the IUPAC name of (3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione?
The IUPAC name of (3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione (CID 139147480) is (3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione.
What is the SMILES notation for (3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione?
The canonical SMILES for (3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione is O=C1C=CC(=O)c2ccccc21.O=[N+]([O-])N1C2C3N([N+](=O)[O-])[C@H]4[C@@H](N3[N+](=O)[O-])N([N+](=O)[O-])[C@@H]1[C@@H](N2[N+](=O)[O-])N4[N+](=O)[O-].
What is the InChIKey of (3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione?
The InChIKey is ZPLZQEDMRBBCMB-QNEKEQHPSA-N. The full InChI is InChI=1S/C10H6O2.C6H6N12O12/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H;1-6H/t;1-,2+,3+,4-,5?,6?.
What are the key properties of (3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione?
(3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione has a molecular weight of 596.34 g/mol, XLogP of -2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione is sourced from PubChem (CID 139147480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).