CID 162450497

C40H36F4N4Se+4 — CID 162450497

IUPAC—
SMILESCC(C)(C)c1cc[n+]2c(c1)-c1cc(C(C)(C)C)cc[n+]1[Se]213(c2cc(F)cc(F)c2-c2ccc[n+]1c2)c1cc(F)cc(F)c1-c1cccc[n+]13
InChIInChI=1S/C40H36F4N4Se/c1-39(2,3)26-12-16-47-33(18-26)34-19-27(40(4,5)6)13-17-48(34)49(47,35-22-28(41)20-30(43)37(35)25-10-9-14-45(49)24-25)36-23-29(42)21-31(44)38(36)32-11-7-8-15-46(32)49/h7-24H,1-6H3/q+4
InChIKeyJJWFZNJNXZUNGM-UHFFFAOYSA-N
MW727.71 g/mol
LogP5.58
Rot. Bonds

About CID 162450497

CID 162450497 (PubChem CID 162450497) has the molecular formula C40H36F4N4Se+4 and a molecular weight of 727.71 g/mol.

Molecular Properties

Compound NameCID 162450497
PubChem CID162450497
Molecular FormulaC40H36F4N4Se+4
Molecular Weight727.71 g/mol
Exact Mass728.20
IUPAC Name—
SMILESCC(C)(C)c1cc[n+]2c(c1)-c1cc(C(C)(C)C)cc[n+]1[Se]213(c2cc(F)cc(F)c2-c2ccc[n+]1c2)c1cc(F)cc(F)c1-c1cccc[n+]13
InChIInChI=1S/C40H36F4N4Se/c1-39(2,3)26-12-16-47-33(18-26)34-19-27(40(4,5)6)13-17-48(34)49(47,35-22-28(41)20-30(43)37(35)25-10-9-14-45(49)24-25)36-23-29(42)21-31(44)38(36)32-11-7-8-15-46(32)49/h7-24H,1-6H3/q+4
InChIKeyJJWFZNJNXZUNGM-UHFFFAOYSA-N
XLogP5.58
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.71
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162450497?
The IUPAC name of CID 162450497 (CID 162450497) is not available.
What is the SMILES notation for CID 162450497?
The canonical SMILES for CID 162450497 is CC(C)(C)c1cc[n+]2c(c1)-c1cc(C(C)(C)C)cc[n+]1[Se]213(c2cc(F)cc(F)c2-c2ccc[n+]1c2)c1cc(F)cc(F)c1-c1cccc[n+]13.
What is the InChIKey of CID 162450497?
The InChIKey is JJWFZNJNXZUNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F4N4Se/c1-39(2,3)26-12-16-47-33(18-26)34-19-27(40(4,5)6)13-17-48(34)49(47,35-22-28(41)20-30(43)37(35)25-10-9-14-45(49)24-25)36-23-29(42)21-31(44)38(36)32-11-7-8-15-46(32)49/h7-24H,1-6H3/q+4.
What are the key properties of CID 162450497?
CID 162450497 has a molecular weight of 727.71 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162450497 is sourced from PubChem (CID 162450497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).