3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile

C94H64F4N6O6 — CID 148623602

About 3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile

3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile (PubChem CID 148623602) has the molecular formula C94H64F4N6O6 and a molecular weight of 1449.57 g/mol. Its IUPAC name is 3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile.

Molecular Properties

• Compound Name: 3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile
• PubChem CID: 148623602
• Molecular Formula: C94H64F4N6O6
• Molecular Weight: 1449.57 g/mol
• Exact Mass: 1448.48
• IUPAC Name: 3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile
• SMILES: [C-]#[N+]c1c(F)c(OCOc2cc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccccc5)ccc3-4)c(OCOc3c(F)c(C#N)c(N4c5ccccc5Oc5ccccc54)c([N+]#[C-])c3F)cc2-c2ccc3c(c2)C(CC)(CC)c2cc(-c4ccccc4)ccc2-3)c(F)c(C#N)c1N1c2ccccc2Oc2ccccc21
• InChI: InChI=1S/C94H64F4N6O6/c1-7-93(8-2)69-45-57(55-25-13-11-14-26-55)37-41-61(69)63-43-39-59(47-71(63)93)65-49-82(106-54-108-92-84(96)68(52-100)90(88(102-6)86(92)98)104-75-31-19-23-35-79(75)110-80-36-24-20-32-76(80)104)66(60-40-44-64-62-42-38-58(56-27-15-12-16-28-56)46-70(62)94(9-3,10-4)72(64)48-60)50-81(65)105-53-107-91-83(95)67(51-99)89(87(101-5)85(91)97)103-73-29-17-21-33-77(73)109-78-34-22-18-30-74(78)103/h11-50H,7-10,53-54H2,1-4H3
• InChIKey: NGTJFRVBXYTUQR-UHFFFAOYSA-N
• XLogP: 25.91
• TPSA: 118.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1449.57
LogP ≤ 5	25.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile?

The IUPAC name of 3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile (CID 148623602) is 3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile.

What is the SMILES notation for 3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile?

The canonical SMILES for 3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile is [C-]#[N+]c1c(F)c(OCOc2cc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccccc5)ccc3-4)c(OCOc3c(F)c(C#N)c(N4c5ccccc5Oc5ccccc54)c([N+]#[C-])c3F)cc2-c2ccc3c(c2)C(CC)(CC)c2cc(-c4ccccc4)ccc2-3)c(F)c(C#N)c1N1c2ccccc2Oc2ccccc21.

What is the InChIKey of 3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile?

The InChIKey is NGTJFRVBXYTUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H64F4N6O6/c1-7-93(8-2)69-45-57(55-25-13-11-14-26-55)37-41-61(69)63-43-39-59(47-71(63)93)65-49-82(106-54-108-92-84(96)68(52-100)90(88(102-6)86(92)98)104-75-31-19-23-35-79(75)110-80-36-24-20-32-76(80)104)66(60-40-44-64-62-42-38-58(56-27-15-12-16-28-56)46-70(62)94(9-3,10-4)72(64)48-60)50-81(65)105-53-107-91-83(95)67(51-99)89(87(101-5)85(91)97)103-73-29-17-21-33-77(73)109-78-34-22-18-30-74(78)103/h11-50H,7-10,53-54H2,1-4H3.

What are the key properties of 3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile?

3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile has a molecular weight of 1449.57 g/mol, XLogP of 25.91, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile is sourced from PubChem (CID 148623602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).