2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile

C42H24F34N2O3 — CID 102527488

About 2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile

2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile (PubChem CID 102527488) has the molecular formula C42H24F34N2O3 and a molecular weight of 1250.60 g/mol. Its IUPAC name is 2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile
• PubChem CID: 102527488
• Molecular Formula: C42H24F34N2O3
• Molecular Weight: 1250.60 g/mol
• Exact Mass: 1250.12
• IUPAC Name: 2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile
• SMILES: N#Cc1ccccc1ON=C(c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C42H24F34N2O3/c43-27(44,29(47,48)31(51,52)33(55,56)35(59,60)37(63,64)39(67,68)41(71,72)73)15-3-17-79-23-11-7-20(8-12-23)26(78-81-25-6-2-1-5-22(25)19-77)21-9-13-24(14-10-21)80-18-4-16-28(45,46)30(49,50)32(53,54)34(57,58)36(61,62)38(65,66)40(69,70)42(74,75)76/h1-2,5-14H,3-4,15-18H2
• InChIKey: YKIYRRXURMSQTM-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 63.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.60
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile?

The IUPAC name of 2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile (CID 102527488) is 2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile.

What is the SMILES notation for 2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile?

The canonical SMILES for 2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile is N#Cc1ccccc1ON=C(c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile?

The InChIKey is YKIYRRXURMSQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F34N2O3/c43-27(44,29(47,48)31(51,52)33(55,56)35(59,60)37(63,64)39(67,68)41(71,72)73)15-3-17-79-23-11-7-20(8-12-23)26(78-81-25-6-2-1-5-22(25)19-77)21-9-13-24(14-10-21)80-18-4-16-28(45,46)30(49,50)32(53,54)34(57,58)36(61,62)38(65,66)40(69,70)42(74,75)76/h1-2,5-14H,3-4,15-18H2.

What are the key properties of 2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile?

2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile has a molecular weight of 1250.60 g/mol, XLogP of 16.73, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]oxybenzonitrile is sourced from PubChem (CID 102527488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).