CID 178066668

C31H36ClN6O3Si — CID 178066668

IUPAC—
SMILESCc1nc2c(Oc3ccc4ncc(-c5cnn(CC6(C)CCOC6)c5)nc4c3Cl)cccc2n1COCCC[Si](C)C
InChIInChI=1S/C31H36ClN6O3Si/c1-21-35-30-25(38(21)20-40-12-6-14-42(3)4)7-5-8-27(30)41-26-10-9-23-29(28(26)32)36-24(16-33-23)22-15-34-37(17-22)18-31(2)11-13-39-19-31/h5,7-10,15-17H,6,11-14,18-20H2,1-4H3
InChIKeyVAAMOJRVRVCSKQ-UHFFFAOYSA-N
MW604.21 g/mol
LogP7.14
Rot. Bonds11

About CID 178066668

CID 178066668 (PubChem CID 178066668) has the molecular formula C31H36ClN6O3Si and a molecular weight of 604.21 g/mol.

Molecular Properties

Compound NameCID 178066668
PubChem CID178066668
Molecular FormulaC31H36ClN6O3Si
Molecular Weight604.21 g/mol
Exact Mass603.23
IUPAC Name—
SMILESCc1nc2c(Oc3ccc4ncc(-c5cnn(CC6(C)CCOC6)c5)nc4c3Cl)cccc2n1COCCC[Si](C)C
InChIInChI=1S/C31H36ClN6O3Si/c1-21-35-30-25(38(21)20-40-12-6-14-42(3)4)7-5-8-27(30)41-26-10-9-23-29(28(26)32)36-24(16-33-23)22-15-34-37(17-22)18-31(2)11-13-39-19-31/h5,7-10,15-17H,6,11-14,18-20H2,1-4H3
InChIKeyVAAMOJRVRVCSKQ-UHFFFAOYSA-N
XLogP7.14
TPSA89.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.21
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178066668?
The IUPAC name of CID 178066668 (CID 178066668) is not available.
What is the SMILES notation for CID 178066668?
The canonical SMILES for CID 178066668 is Cc1nc2c(Oc3ccc4ncc(-c5cnn(CC6(C)CCOC6)c5)nc4c3Cl)cccc2n1COCCC[Si](C)C.
What is the InChIKey of CID 178066668?
The InChIKey is VAAMOJRVRVCSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN6O3Si/c1-21-35-30-25(38(21)20-40-12-6-14-42(3)4)7-5-8-27(30)41-26-10-9-23-29(28(26)32)36-24(16-33-23)22-15-34-37(17-22)18-31(2)11-13-39-19-31/h5,7-10,15-17H,6,11-14,18-20H2,1-4H3.
What are the key properties of CID 178066668?
CID 178066668 has a molecular weight of 604.21 g/mol, XLogP of 7.14, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178066668 is sourced from PubChem (CID 178066668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).