CID 177464823

C3H3N12O12Si3 — CID 177464823

IUPAC—
SMILESO=[N+]([O-])N1C2N([N+](=O)[O-])[Si]3C4N([N+](=O)[O-])[Si]2N([N+](=O)[O-])C1[Si](N4[N+](=O)[O-])N3[N+](=O)[O-]
InChIInChI=1S/C3H3N12O12Si3/c16-9(17)4-1-6(11(20)21)30-3-7(12(22)23)28(1)5(10(18)19)2(4)29(8(3)13(24)25)15(30)14(26)27/h1-3H
InChIKeyNYQJAMXMIXVGNC-UHFFFAOYSA-N
MW483.39 g/mol
LogP-4.94
Rot. Bonds6

About CID 177464823

CID 177464823 (PubChem CID 177464823) has the molecular formula C3H3N12O12Si3 and a molecular weight of 483.39 g/mol.

Molecular Properties

Compound NameCID 177464823
PubChem CID177464823
Molecular FormulaC3H3N12O12Si3
Molecular Weight483.39 g/mol
Exact Mass482.93
IUPAC Name—
SMILESO=[N+]([O-])N1C2N([N+](=O)[O-])[Si]3C4N([N+](=O)[O-])[Si]2N([N+](=O)[O-])C1[Si](N4[N+](=O)[O-])N3[N+](=O)[O-]
InChIInChI=1S/C3H3N12O12Si3/c16-9(17)4-1-6(11(20)21)30-3-7(12(22)23)28(1)5(10(18)19)2(4)29(8(3)13(24)25)15(30)14(26)27/h1-3H
InChIKeyNYQJAMXMIXVGNC-UHFFFAOYSA-N
XLogP-4.94
TPSA278.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 5-4.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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'}

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Related Compounds

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(3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
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(1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde
CID 139077972
bismuthane;copper(1+);nitrate
CID 174896580
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CID 175415931
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tetrakis(lanthanum(3+));trinitrate
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CID 14693735

Frequently Asked Questions

What is the IUPAC name of CID 177464823?
The IUPAC name of CID 177464823 (CID 177464823) is not available.
What is the SMILES notation for CID 177464823?
The canonical SMILES for CID 177464823 is O=[N+]([O-])N1C2N([N+](=O)[O-])[Si]3C4N([N+](=O)[O-])[Si]2N([N+](=O)[O-])C1[Si](N4[N+](=O)[O-])N3[N+](=O)[O-].
What is the InChIKey of CID 177464823?
The InChIKey is NYQJAMXMIXVGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N12O12Si3/c16-9(17)4-1-6(11(20)21)30-3-7(12(22)23)28(1)5(10(18)19)2(4)29(8(3)13(24)25)15(30)14(26)27/h1-3H.
What are the key properties of CID 177464823?
CID 177464823 has a molecular weight of 483.39 g/mol, XLogP of -4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177464823 is sourced from PubChem (CID 177464823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).