CID 87763296

C32H30N4O9Si — CID 87763296

IUPAC—
SMILESCC(C)(C)CC(O[Si]c1cc([N+](=O)[O-])c2cc3cc4cc5c([N+](=O)[O-])ccc([N+](=O)[O-])c5cc4cc3cc2c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C32H30N4O9Si/c1-31(2,3)16-29(32(4,5)6)45-46-28-15-27(35(41)42)23-13-19-9-17-11-21-22(26(34(39)40)8-7-25(21)33(37)38)12-18(17)10-20(19)14-24(23)30(28)36(43)44/h7-15,29H,16H2,1-6H3
InChIKeyZULDVHYDVZSSAG-UHFFFAOYSA-N
MW642.70 g/mol
LogP8.04
Rot. Bonds8

About CID 87763296

CID 87763296 (PubChem CID 87763296) has the molecular formula C32H30N4O9Si and a molecular weight of 642.70 g/mol.

Molecular Properties

Compound NameCID 87763296
PubChem CID87763296
Molecular FormulaC32H30N4O9Si
Molecular Weight642.70 g/mol
Exact Mass642.18
IUPAC Name—
SMILESCC(C)(C)CC(O[Si]c1cc([N+](=O)[O-])c2cc3cc4cc5c([N+](=O)[O-])ccc([N+](=O)[O-])c5cc4cc3cc2c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C32H30N4O9Si/c1-31(2,3)16-29(32(4,5)6)45-46-28-15-27(35(41)42)23-13-19-9-17-11-21-22(26(34(39)40)8-7-25(21)33(37)38)12-18(17)10-20(19)14-24(23)30(28)36(43)44/h7-15,29H,16H2,1-6H3
InChIKeyZULDVHYDVZSSAG-UHFFFAOYSA-N
XLogP8.04
TPSA181.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87763296?
The IUPAC name of CID 87763296 (CID 87763296) is not available.
What is the SMILES notation for CID 87763296?
The canonical SMILES for CID 87763296 is CC(C)(C)CC(O[Si]c1cc([N+](=O)[O-])c2cc3cc4cc5c([N+](=O)[O-])ccc([N+](=O)[O-])c5cc4cc3cc2c1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of CID 87763296?
The InChIKey is ZULDVHYDVZSSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O9Si/c1-31(2,3)16-29(32(4,5)6)45-46-28-15-27(35(41)42)23-13-19-9-17-11-21-22(26(34(39)40)8-7-25(21)33(37)38)12-18(17)10-20(19)14-24(23)30(28)36(43)44/h7-15,29H,16H2,1-6H3.
What are the key properties of CID 87763296?
CID 87763296 has a molecular weight of 642.70 g/mol, XLogP of 8.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87763296 is sourced from PubChem (CID 87763296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).