5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile

C36H22N4O3 — CID 140745694

IUPAC5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile
SMILES[C-]#[N+]c1c([N+]#[C-])c(N2c3ccc(-c4ccccc4)cc3Oc3cc(-c4ccccc4)ccc32)c(C#N)c2c1OC(C)(C)O2
InChIInChI=1S/C36H22N4O3/c1-36(2)42-34-26(21-37)33(31(38-3)32(39-4)35(34)43-36)40-27-17-15-24(22-11-7-5-8-12-22)19-29(27)41-30-20-25(16-18-28(30)40)23-13-9-6-10-14-23/h5-20H,1-2H3
InChIKeyKVRFBZGTFFQWIS-UHFFFAOYSA-N
MW558.60 g/mol
LogP10.08
Rot. Bonds3

About 5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile

5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile (PubChem CID 140745694) has the molecular formula C36H22N4O3 and a molecular weight of 558.60 g/mol. Its IUPAC name is 5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile
PubChem CID140745694
Molecular FormulaC36H22N4O3
Molecular Weight558.60 g/mol
Exact Mass558.17
IUPAC Name5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile
SMILES[C-]#[N+]c1c([N+]#[C-])c(N2c3ccc(-c4ccccc4)cc3Oc3cc(-c4ccccc4)ccc32)c(C#N)c2c1OC(C)(C)O2
InChIInChI=1S/C36H22N4O3/c1-36(2)42-34-26(21-37)33(31(38-3)32(39-4)35(34)43-36)40-27-17-15-24(22-11-7-5-8-12-22)19-29(27)41-30-20-25(16-18-28(30)40)23-13-9-6-10-14-23/h5-20H,1-2H3
InChIKeyKVRFBZGTFFQWIS-UHFFFAOYSA-N
XLogP10.08
TPSA63.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
6,7-bis(3,7-diphenylphenoxazin-10-yl)-1,1,3,3-tetramethyl-2H-indene-4,5-dicarbonitrile
CID 122609903
5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile
CID 122609789
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
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
10-(2,6-diphenylphenyl)-3,7-bis(4-phenylphenyl)phenoxazine
CID 140898462
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
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
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile
CID 164835705
10-(4-methylphenyl)-3,7-diphenylphenoxazine
CID 58556205
4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
CID 165156151
2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile
CID 159609421

Frequently Asked Questions

What is the IUPAC name of 5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile?
The IUPAC name of 5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile (CID 140745694) is 5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile.
What is the SMILES notation for 5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile?
The canonical SMILES for 5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile is [C-]#[N+]c1c([N+]#[C-])c(N2c3ccc(-c4ccccc4)cc3Oc3cc(-c4ccccc4)ccc32)c(C#N)c2c1OC(C)(C)O2.
What is the InChIKey of 5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile?
The InChIKey is KVRFBZGTFFQWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4O3/c1-36(2)42-34-26(21-37)33(31(38-3)32(39-4)35(34)43-36)40-27-17-15-24(22-11-7-5-8-12-22)19-29(27)41-30-20-25(16-18-28(30)40)23-13-9-6-10-14-23/h5-20H,1-2H3.
What are the key properties of 5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile?
5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile has a molecular weight of 558.60 g/mol, XLogP of 10.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile is sourced from PubChem (CID 140745694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).