CID 158308219

C54H74BBrN15O5Si2 — CID 158308219

IUPAC—
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-n3ccnc3)nc12.CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-n3ccnc3)nc12.CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12.[B].c1c[nH]cn1
InChIInChI=1S/C20H29N5O2Si.C17H26BrN3O2Si.C14H15N5O.C3H4N2.B/c1-20(2,3)18(26)15-12-25(14-27-9-10-28(4,5)6)19-17(15)23-16(11-22-19)24-8-7-21-13-24;1-17(2,3)15(22)12-10-21(11-23-7-8-24(4,5)6)16-14(12)20-13(18)9-19-16;1-14(2,3)12(20)9-6-16-13-11(9)18-10(7-17-13)19-5-4-15-8-19;1-2-5-3-4-1;/h7-8,11-13H,9-10,14H2,1-6H3;9-10H,7-8,11H2,1-6H3;4-8H,1-3H3,(H,16,17);1-3H,(H,4,5);
InChIKeyCLDVQLBGHJQDEV-UHFFFAOYSA-N
MW1160.17 g/mol
LogP11.29
Rot. Bonds15

About CID 158308219

CID 158308219 (PubChem CID 158308219) has the molecular formula C54H74BBrN15O5Si2 and a molecular weight of 1160.17 g/mol.

Molecular Properties

Compound NameCID 158308219
PubChem CID158308219
Molecular FormulaC54H74BBrN15O5Si2
Molecular Weight1160.17 g/mol
Exact Mass1158.48
IUPAC Name—
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-n3ccnc3)nc12.CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-n3ccnc3)nc12.CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12.[B].c1c[nH]cn1
InChIInChI=1S/C20H29N5O2Si.C17H26BrN3O2Si.C14H15N5O.C3H4N2.B/c1-20(2,3)18(26)15-12-25(14-27-9-10-28(4,5)6)19-17(15)23-16(11-22-19)24-8-7-21-13-24;1-17(2,3)15(22)12-10-21(11-23-7-8-24(4,5)6)16-14(12)20-13(18)9-19-16;1-14(2,3)12(20)9-6-16-13-11(9)18-10(7-17-13)19-5-4-15-8-19;1-2-5-3-4-1;/h7-8,11-13H,9-10,14H2,1-6H3;9-10H,7-8,11H2,1-6H3;4-8H,1-3H3,(H,16,17);1-3H,(H,4,5);
InChIKeyCLDVQLBGHJQDEV-UHFFFAOYSA-N
XLogP11.29
TPSA236.98 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.17
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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 158308219?
The IUPAC name of CID 158308219 (CID 158308219) is not available.
What is the SMILES notation for CID 158308219?
The canonical SMILES for CID 158308219 is CC(C)(C)C(=O)c1c[nH]c2ncc(-n3ccnc3)nc12.CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-n3ccnc3)nc12.CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12.[B].c1c[nH]cn1.
What is the InChIKey of CID 158308219?
The InChIKey is CLDVQLBGHJQDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2Si.C17H26BrN3O2Si.C14H15N5O.C3H4N2.B/c1-20(2,3)18(26)15-12-25(14-27-9-10-28(4,5)6)19-17(15)23-16(11-22-19)24-8-7-21-13-24;1-17(2,3)15(22)12-10-21(11-23-7-8-24(4,5)6)16-14(12)20-13(18)9-19-16;1-14(2,3)12(20)9-6-16-13-11(9)18-10(7-17-13)19-5-4-15-8-19;1-2-5-3-4-1;/h7-8,11-13H,9-10,14H2,1-6H3;9-10H,7-8,11H2,1-6H3;4-8H,1-3H3,(H,16,17);1-3H,(H,4,5);.
What are the key properties of CID 158308219?
CID 158308219 has a molecular weight of 1160.17 g/mol, XLogP of 11.29, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158308219 is sourced from PubChem (CID 158308219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).