4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile

C67H50F4N4 — CID 140745744

About 4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile

4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile (PubChem CID 140745744) has the molecular formula C67H50F4N4 and a molecular weight of 987.16 g/mol. Its IUPAC name is 4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile.

Molecular Properties

• Compound Name: 4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile
• PubChem CID: 140745744
• Molecular Formula: C67H50F4N4
• Molecular Weight: 987.16 g/mol
• Exact Mass: 986.40
• IUPAC Name: 4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile
• SMILES: [C-]#[N+]c1c(N2c3ccc(-c4ccccc4)cc3C(C)(C)c3cc(-c4ccccc4)ccc32)c(C#N)c(N2c3ccc(-c4ccccc4)cc3C(C)(C)c3cc(-c4ccccc4)ccc32)c2c1C(F)(F)C(C)(C)C2(F)F
• InChI: InChI=1S/C67H50F4N4/c1-63(2)50-36-45(41-20-12-8-13-21-41)28-32-54(50)74(55-33-29-46(37-51(55)63)42-22-14-9-15-23-42)61-49(40-72)62(60(73-7)58-59(61)67(70,71)65(5,6)66(58,68)69)75-56-34-30-47(43-24-16-10-17-25-43)38-52(56)64(3,4)53-39-48(31-35-57(53)75)44-26-18-11-19-27-44/h8-39H,1-6H3
• InChIKey: DSYQZWSJFVOPFQ-UHFFFAOYSA-N
• XLogP: 19.22
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.16
LogP ≤ 5	19.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile?

The IUPAC name of 4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile (CID 140745744) is 4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile.

What is the SMILES notation for 4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile?

The canonical SMILES for 4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile is [C-]#[N+]c1c(N2c3ccc(-c4ccccc4)cc3C(C)(C)c3cc(-c4ccccc4)ccc32)c(C#N)c(N2c3ccc(-c4ccccc4)cc3C(C)(C)c3cc(-c4ccccc4)ccc32)c2c1C(F)(F)C(C)(C)C2(F)F.

What is the InChIKey of 4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile?

The InChIKey is DSYQZWSJFVOPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H50F4N4/c1-63(2)50-36-45(41-20-12-8-13-21-41)28-32-54(50)74(55-33-29-46(37-51(55)63)42-22-14-9-15-23-42)61-49(40-72)62(60(73-7)58-59(61)67(70,71)65(5,6)66(58,68)69)75-56-34-30-47(43-24-16-10-17-25-43)38-52(56)64(3,4)53-39-48(31-35-57(53)75)44-26-18-11-19-27-44/h8-39H,1-6H3.

What are the key properties of 4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile?

4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile has a molecular weight of 987.16 g/mol, XLogP of 19.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile is sourced from PubChem (CID 140745744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).