5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine

C55H62F3N5 — CID 140701017

About 5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine

5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine (PubChem CID 140701017) has the molecular formula C55H62F3N5 and a molecular weight of 850.13 g/mol. Its IUPAC name is 5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine
• PubChem CID: 140701017
• Molecular Formula: C55H62F3N5
• Molecular Weight: 850.13 g/mol
• Exact Mass: 849.50
• IUPAC Name: 5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine
• SMILES: [H]/N=C(/C=C(\N)c1ccc(-c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2)cn1)C(F)(F)F
• InChI: InChI=1S/C55H62F3N5/c1-51(2,3)38-14-22-42(23-15-38)62(43-24-16-39(17-25-43)52(4,5)6)46-31-37(36-13-30-49(61-35-36)48(59)34-50(60)55(56,57)58)32-47(33-46)63(44-26-18-40(19-27-44)53(7,8)9)45-28-20-41(21-29-45)54(10,11)12/h13-35,60H,59H2,1-12H3/b48-34-,60-50-
• InChIKey: PUMJDNGHSLTFLD-FGLOWYTGSA-N
• XLogP: 15.76
• TPSA: 69.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.13
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine?

The IUPAC name of 5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine (CID 140701017) is 5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine?

The canonical SMILES for 5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine is [H]/N=C(/C=C(\N)c1ccc(-c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2)cn1)C(F)(F)F.

What is the InChIKey of 5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine?

The InChIKey is PUMJDNGHSLTFLD-FGLOWYTGSA-N. The full InChI is InChI=1S/C55H62F3N5/c1-51(2,3)38-14-22-42(23-15-38)62(43-24-16-39(17-25-43)52(4,5)6)46-31-37(36-13-30-49(61-35-36)48(59)34-50(60)55(56,57)58)32-47(33-46)63(44-26-18-40(19-27-44)53(7,8)9)45-28-20-41(21-29-45)54(10,11)12/h13-35,60H,59H2,1-12H3/b48-34-,60-50-.

What are the key properties of 5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine?

5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine has a molecular weight of 850.13 g/mol, XLogP of 15.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-3-pyridinyl]-1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 140701017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).