CID 67130804

C24H38N2O6Si4 — CID 67130804

IUPAC—
SMILESC[Si]OC(O[Si]C)C(C)(C)[C@H]1[C@H](C(C)(C)C(O[Si]C)O[Si]C)C=C(c2ccncc2[N+](=O)[O-])C[C@@H]1C
InChIInChI=1S/C24H38N2O6Si4/c1-15-12-16(17-10-11-25-14-19(17)26(27)28)13-18(23(2,3)21(29-33-6)30-34-7)20(15)24(4,5)22(31-35-8)32-36-9/h10-11,13-15,18,20-22H,12H2,1-9H3/t15-,18+,20+/m0/s1
InChIKeyIREHNGVBWNGOKX-QKYXUNIQSA-N
MW562.92 g/mol
LogP5.09
Rot. Bonds14

About CID 67130804

CID 67130804 (PubChem CID 67130804) has the molecular formula C24H38N2O6Si4 and a molecular weight of 562.92 g/mol.

Molecular Properties

Compound NameCID 67130804
PubChem CID67130804
Molecular FormulaC24H38N2O6Si4
Molecular Weight562.92 g/mol
Exact Mass562.18
IUPAC Name—
SMILESC[Si]OC(O[Si]C)C(C)(C)[C@H]1[C@H](C(C)(C)C(O[Si]C)O[Si]C)C=C(c2ccncc2[N+](=O)[O-])C[C@@H]1C
InChIInChI=1S/C24H38N2O6Si4/c1-15-12-16(17-10-11-25-14-19(17)26(27)28)13-18(23(2,3)21(29-33-6)30-34-7)20(15)24(4,5)22(31-35-8)32-36-9/h10-11,13-15,18,20-22H,12H2,1-9H3/t15-,18+,20+/m0/s1
InChIKeyIREHNGVBWNGOKX-QKYXUNIQSA-N
XLogP5.09
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine
CID 90006100
tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate
CID 86705252
hydroxy-[1-[(1R,2R,6S)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl]-2-methylpropan-2-yl]-dimethylsilane
CID 90075778
[6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid
CID 67130772
(1S)-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-ol
CID 124565316
tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate
CID 59455770
4-tert-butyl-3-nitropyridine
CID 59463874
[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate
CID 59226499
[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate
CID 90236226
4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine
CID 123785263
4-(4-methylphenyl)-3-nitropyridine
CID 59113375
[(2R,3R,4R)-2-(methoxymethyl)-6-(3-nitro-4-pyridinyl)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyran-4-yl]oxy-tri(propan-2-yl)silane
CID 66652398

Frequently Asked Questions

What is the IUPAC name of CID 67130804?
The IUPAC name of CID 67130804 (CID 67130804) is not available.
What is the SMILES notation for CID 67130804?
The canonical SMILES for CID 67130804 is C[Si]OC(O[Si]C)C(C)(C)[C@H]1[C@H](C(C)(C)C(O[Si]C)O[Si]C)C=C(c2ccncc2[N+](=O)[O-])C[C@@H]1C.
What is the InChIKey of CID 67130804?
The InChIKey is IREHNGVBWNGOKX-QKYXUNIQSA-N. The full InChI is InChI=1S/C24H38N2O6Si4/c1-15-12-16(17-10-11-25-14-19(17)26(27)28)13-18(23(2,3)21(29-33-6)30-34-7)20(15)24(4,5)22(31-35-8)32-36-9/h10-11,13-15,18,20-22H,12H2,1-9H3/t15-,18+,20+/m0/s1.
What are the key properties of CID 67130804?
CID 67130804 has a molecular weight of 562.92 g/mol, XLogP of 5.09, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67130804 is sourced from PubChem (CID 67130804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).