benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+)

C45H59N2OS2Sm — CID 162409254

About benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+)

benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+) (PubChem CID 162409254) has the molecular formula C45H59N2OS2Sm and a molecular weight of 858.47 g/mol. Its IUPAC name is benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+).

Molecular Properties

• Compound Name: benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+)
• PubChem CID: 162409254
• Molecular Formula: C45H59N2OS2Sm
• Molecular Weight: 858.47 g/mol
• Exact Mass: 859.33
• IUPAC Name: benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+)
• SMILES: C/C(=C/C(C)=N\c1c(C(C)C)cccc1C(C)C)[N-]c1c(C(C)C)cccc1C(C)C.C1CCOC1.[S-]c1ccccc1.[S-]c1ccccc1.[Sm+3]
• InChI: InChI=1S/C29H41N2.2C6H6S.C4H8O.Sm/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;2*7-6-4-2-1-3-5-6;1-2-4-5-3-1;/h11-21H,1-10H3;2*1-5,7H;1-4H2;/q-1;;;;+3/p-2/b22-17-,31-23-
• InChIKey: LKSPWIFJCOJDQN-UGHYLUAGSA-L
• XLogP: 13.86
• TPSA: 35.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.47
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+)?

The IUPAC name of benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+) (CID 162409254) is benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+).

What is the SMILES notation for benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+)?

The canonical SMILES for benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+) is C/C(=C/C(C)=N\c1c(C(C)C)cccc1C(C)C)[N-]c1c(C(C)C)cccc1C(C)C.C1CCOC1.[S-]c1ccccc1.[S-]c1ccccc1.[Sm+3].

What is the InChIKey of benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+)?

The InChIKey is LKSPWIFJCOJDQN-UGHYLUAGSA-L. The full InChI is InChI=1S/C29H41N2.2C6H6S.C4H8O.Sm/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;2*7-6-4-2-1-3-5-6;1-2-4-5-3-1;/h11-21H,1-10H3;2*1-5,7H;1-4H2;/q-1;;;;+3/p-2/b22-17-,31-23-;;;;.

What are the key properties of benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+)?

benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+) has a molecular weight of 858.47 g/mol, XLogP of 13.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzenethiolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;oxolane;samarium(3+) is sourced from PubChem (CID 162409254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).