CID 171511263

C63H85F3N11O6Se — CID 171511263

IUPAC—
SMILESC1CCC1.CCCC(C=O)N1Cc2cc(N3CCN(c4ccc(C=O)cc4)CC3)ccc2C1=O.CC[Se].CNC=O.CNCCCCCCOC1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(Cc5nncn5C)c4)c(=O)n3c2)CC1
InChIInChI=1S/C31H40F3N7O2.C24H27N3O3.C4H8.C2H5NO.C2H5Se/c1-35-12-5-3-4-6-15-43-26-10-13-39(14-11-26)19-24-17-27(31(32,33)34)28-21-40(30(42)41(28)20-24)25-9-7-8-23(16-25)18-29-37-36-22-38(29)2;1-2-3-22(17-29)27-15-19-14-21(8-9-23(19)24(27)30)26-12-10-25(11-13-26)20-6-4-18(16-28)5-7-20;1-2-4-3-1;1-3-2-4;1-2-3/h7-9,16-17,20-22,26,35H,3-6,10-15,18-19H2,1-2H3;4-9,14,16-17,22H,2-3,10-13,15H2,1H3;1-4H2;2H,1H3,(H,3,4);2H2,1H3
InChIKeyGQQNYAXDKPYKFW-UHFFFAOYSA-N
MW1228.40 g/mol
LogP9.25
Rot. Bonds21

About CID 171511263

CID 171511263 (PubChem CID 171511263) has the molecular formula C63H85F3N11O6Se and a molecular weight of 1228.40 g/mol.

Molecular Properties

Compound NameCID 171511263
PubChem CID171511263
Molecular FormulaC63H85F3N11O6Se
Molecular Weight1228.40 g/mol
Exact Mass1228.58
IUPAC Name—
SMILESC1CCC1.CCCC(C=O)N1Cc2cc(N3CCN(c4ccc(C=O)cc4)CC3)ccc2C1=O.CC[Se].CNC=O.CNCCCCCCOC1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(Cc5nncn5C)c4)c(=O)n3c2)CC1
InChIInChI=1S/C31H40F3N7O2.C24H27N3O3.C4H8.C2H5NO.C2H5Se/c1-35-12-5-3-4-6-15-43-26-10-13-39(14-11-26)19-24-17-27(31(32,33)34)28-21-40(30(42)41(28)20-24)25-9-7-8-23(16-25)18-29-37-36-22-38(29)2;1-2-3-22(17-29)27-15-19-14-21(8-9-23(19)24(27)30)26-12-10-25(11-13-26)20-6-4-18(16-28)5-7-20;1-2-4-3-1;1-3-2-4;1-2-3/h7-9,16-17,20-22,26,35H,3-6,10-15,18-19H2,1-2H3;4-9,14,16-17,22H,2-3,10-13,15H2,1H3;1-4H2;2H,1H3,(H,3,4);2H2,1H3
InChIKeyGQQNYAXDKPYKFW-UHFFFAOYSA-N
XLogP9.25
TPSA171.65 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.40
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 171511263?
The IUPAC name of CID 171511263 (CID 171511263) is not available.
What is the SMILES notation for CID 171511263?
The canonical SMILES for CID 171511263 is C1CCC1.CCCC(C=O)N1Cc2cc(N3CCN(c4ccc(C=O)cc4)CC3)ccc2C1=O.CC[Se].CNC=O.CNCCCCCCOC1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(Cc5nncn5C)c4)c(=O)n3c2)CC1.
What is the InChIKey of CID 171511263?
The InChIKey is GQQNYAXDKPYKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N7O2.C24H27N3O3.C4H8.C2H5NO.C2H5Se/c1-35-12-5-3-4-6-15-43-26-10-13-39(14-11-26)19-24-17-27(31(32,33)34)28-21-40(30(42)41(28)20-24)25-9-7-8-23(16-25)18-29-37-36-22-38(29)2;1-2-3-22(17-29)27-15-19-14-21(8-9-23(19)24(27)30)26-12-10-25(11-13-26)20-6-4-18(16-28)5-7-20;1-2-4-3-1;1-3-2-4;1-2-3/h7-9,16-17,20-22,26,35H,3-6,10-15,18-19H2,1-2H3;4-9,14,16-17,22H,2-3,10-13,15H2,1H3;1-4H2;2H,1H3,(H,3,4);2H2,1H3.
What are the key properties of CID 171511263?
CID 171511263 has a molecular weight of 1228.40 g/mol, XLogP of 9.25, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171511263 is sourced from PubChem (CID 171511263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).