5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile

C62H47FN4O2 — CID 122609789

IUPAC5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile
SMILESCN1C(C)(C)c2c(C#N)c(N3c4ccc(-c5ccccc5)cc4Oc4cc(-c5ccccc5)ccc43)c(F)c(N3c4ccc(-c5ccccc5)cc4Oc4cc(-c5ccccc5)ccc43)c2C1(C)C
InChIInChI=1S/C62H47FN4O2/c1-61(2)56-47(38-64)59(66-48-30-26-43(39-18-10-6-11-19-39)34-52(48)68-53-35-44(27-31-49(53)66)40-20-12-7-13-21-40)58(63)60(57(56)62(3,4)65(61)5)67-50-32-28-45(41-22-14-8-15-23-41)36-54(50)69-55-37-46(29-33-51(55)67)42-24-16-9-17-25-42/h6-37H,1-5H3
InChIKeyRQJSQYARPZYGPO-UHFFFAOYSA-N
MW899.08 g/mol
LogP16.93
Rot. Bonds6

About 5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile

5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile (PubChem CID 122609789) has the molecular formula C62H47FN4O2 and a molecular weight of 899.08 g/mol. Its IUPAC name is 5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile.

Molecular Properties

Compound Name5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile
PubChem CID122609789
Molecular FormulaC62H47FN4O2
Molecular Weight899.08 g/mol
Exact Mass898.37
IUPAC Name5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile
SMILESCN1C(C)(C)c2c(C#N)c(N3c4ccc(-c5ccccc5)cc4Oc4cc(-c5ccccc5)ccc43)c(F)c(N3c4ccc(-c5ccccc5)cc4Oc4cc(-c5ccccc5)ccc43)c2C1(C)C
InChIInChI=1S/C62H47FN4O2/c1-61(2)56-47(38-64)59(66-48-30-26-43(39-18-10-6-11-19-39)34-52(48)68-53-35-44(27-31-49(53)66)40-20-12-7-13-21-40)58(63)60(57(56)62(3,4)65(61)5)67-50-32-28-45(41-22-14-8-15-23-41)36-54(50)69-55-37-46(29-33-51(55)67)42-24-16-9-17-25-42/h6-37H,1-5H3
InChIKeyRQJSQYARPZYGPO-UHFFFAOYSA-N
XLogP16.93
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.08
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-bis(3,7-diphenylphenoxazin-10-yl)-1,1,3,3-tetramethyl-2H-indene-4,5-dicarbonitrile
CID 122609903
10-(2,6-diphenylphenyl)-3,7-bis(4-phenylphenyl)phenoxazine
CID 140898462
5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile
CID 140745694
5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-phenylphenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 134552129
6,7-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-2,2-dimethylindene-4,5-dicarbonitrile
CID 122609902
5,6,7-tris(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetramethyl-2H-indene-4-carbonitrile
CID 122607612
10-(4-methylphenyl)-3,7-diphenylphenoxazine
CID 58556205
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
7-(benzenesulfonyl)-5,6-bis(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile
CID 122607563
10-phenyl-3-[4-(3-phenylphenyl)phenyl]phenoxazine
CID 155186108
5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile
CID 140745766
7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile
CID 140745658

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile?
The IUPAC name of 5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile (CID 122609789) is 5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile.
What is the SMILES notation for 5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile?
The canonical SMILES for 5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile is CN1C(C)(C)c2c(C#N)c(N3c4ccc(-c5ccccc5)cc4Oc4cc(-c5ccccc5)ccc43)c(F)c(N3c4ccc(-c5ccccc5)cc4Oc4cc(-c5ccccc5)ccc43)c2C1(C)C.
What is the InChIKey of 5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile?
The InChIKey is RQJSQYARPZYGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47FN4O2/c1-61(2)56-47(38-64)59(66-48-30-26-43(39-18-10-6-11-19-39)34-52(48)68-53-35-44(27-31-49(53)66)40-20-12-7-13-21-40)58(63)60(57(56)62(3,4)65(61)5)67-50-32-28-45(41-22-14-8-15-23-41)36-54(50)69-55-37-46(29-33-51(55)67)42-24-16-9-17-25-42/h6-37H,1-5H3.
What are the key properties of 5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile?
5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile has a molecular weight of 899.08 g/mol, XLogP of 16.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile is sourced from PubChem (CID 122609789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).