CID 68542913

C26H29FN6O7Si — CID 68542913

IUPAC—
SMILESCC(C)(C)[Si]OC(C)(C)[C@H]1CN(c2ccc(-c3cnc(O[C@@H]4COc5nc([N+](=O)[O-])cn5C4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H29FN6O7Si/c1-25(2,3)41-40-26(4,5)20-12-32(24(34)39-20)16-6-7-18(19(27)8-16)15-9-28-22(29-10-15)38-17-11-31-13-21(33(35)36)30-23(31)37-14-17/h6-10,13,17,20H,11-12,14H2,1-5H3/t17-,20+/m0/s1
InChIKeyRTZARVUCEXKOBL-FXAWDEMLSA-N
MW584.64 g/mol
LogP4.19
Rot. Bonds8

About CID 68542913

CID 68542913 (PubChem CID 68542913) has the molecular formula C26H29FN6O7Si and a molecular weight of 584.64 g/mol.

Molecular Properties

Compound NameCID 68542913
PubChem CID68542913
Molecular FormulaC26H29FN6O7Si
Molecular Weight584.64 g/mol
Exact Mass584.19
IUPAC Name—
SMILESCC(C)(C)[Si]OC(C)(C)[C@H]1CN(c2ccc(-c3cnc(O[C@@H]4COc5nc([N+](=O)[O-])cn5C4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H29FN6O7Si/c1-25(2,3)41-40-26(4,5)20-12-32(24(34)39-20)16-6-7-18(19(27)8-16)15-9-28-22(29-10-15)38-17-11-31-13-21(33(35)36)30-23(31)37-14-17/h6-10,13,17,20H,11-12,14H2,1-5H3/t17-,20+/m0/s1
InChIKeyRTZARVUCEXKOBL-FXAWDEMLSA-N
XLogP4.19
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 68542913?
The IUPAC name of CID 68542913 (CID 68542913) is not available.
What is the SMILES notation for CID 68542913?
The canonical SMILES for CID 68542913 is CC(C)(C)[Si]OC(C)(C)[C@H]1CN(c2ccc(-c3cnc(O[C@@H]4COc5nc([N+](=O)[O-])cn5C4)nc3)c(F)c2)C(=O)O1.
What is the InChIKey of CID 68542913?
The InChIKey is RTZARVUCEXKOBL-FXAWDEMLSA-N. The full InChI is InChI=1S/C26H29FN6O7Si/c1-25(2,3)41-40-26(4,5)20-12-32(24(34)39-20)16-6-7-18(19(27)8-16)15-9-28-22(29-10-15)38-17-11-31-13-21(33(35)36)30-23(31)37-14-17/h6-10,13,17,20H,11-12,14H2,1-5H3/t17-,20+/m0/s1.
What are the key properties of CID 68542913?
CID 68542913 has a molecular weight of 584.64 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68542913 is sourced from PubChem (CID 68542913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).