10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine

C52H36N4O2 — CID 145413464

IUPAC10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine
SMILESCc1ccc(N2c3ccccc3Oc3ccccc32)cc1.Cc1ccc2c3c(ccc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)c13)-c1nccnc1-2
InChIInChI=1S/C33H21N3O.C19H15NO/c1-20-10-15-24-31-25(33-32(24)34-18-19-35-33)17-16-23(30(20)31)21-11-13-22(14-12-21)36-26-6-2-4-8-28(26)37-29-9-5-3-7-27(29)36;1-14-10-12-15(13-11-14)20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2-19H,1H3;2-13H,1H3
InChIKeyCPELYPKUNWHXFI-UHFFFAOYSA-N
MW748.89 g/mol
LogP14.40
Rot. Bonds3

About 10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine

10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine (PubChem CID 145413464) has the molecular formula C52H36N4O2 and a molecular weight of 748.89 g/mol. Its IUPAC name is 10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine.

Molecular Properties

Compound Name10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine
PubChem CID145413464
Molecular FormulaC52H36N4O2
Molecular Weight748.89 g/mol
Exact Mass748.28
IUPAC Name10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine
SMILESCc1ccc(N2c3ccccc3Oc3ccccc32)cc1.Cc1ccc2c3c(ccc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)c13)-c1nccnc1-2
InChIInChI=1S/C33H21N3O.C19H15NO/c1-20-10-15-24-31-25(33-32(24)34-18-19-35-33)17-16-23(30(20)31)21-11-13-22(14-12-21)36-26-6-2-4-8-28(26)37-29-9-5-3-7-27(29)36;1-14-10-12-15(13-11-14)20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2-19H,1H3;2-13H,1H3
InChIKeyCPELYPKUNWHXFI-UHFFFAOYSA-N
XLogP14.40
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.89
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine with MolForge

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Related Compounds

4-[[2,3-Bis(ethenyl)-1,4-benzoxazin-4-yl]methyl]-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile
CID 145413474
10-[4-(2-Fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine
CID 145413488
10-[4-(6-Fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine
CID 145413567
4-(2,5-Dimethyl-4-phenoxazin-10-ylphenyl)-2-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile
CID 145413572
10-[4-(7-Fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)phenyl]phenoxazine
CID 145413588
10-(7-Fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)phenoxazine
CID 145413636
6-(2,5-Dimethyl-4-phenoxazin-10-ylphenyl)-3-fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile
CID 145413680
10-(2-Fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)phenoxazine
CID 145413740
10-[4-(2-Fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)phenyl]phenoxazine
CID 145413764
10-[4-(6-Fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)phenyl]phenoxazine
CID 145413778
10-[4-(7-Fluoro-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine
CID 145413779
4-Fluoro-6-(4-phenoxazin-10-ylphenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene-12,13-dicarbonitrile
CID 145413837

Frequently Asked Questions

What is the IUPAC name of 10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine?
The IUPAC name of 10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine (CID 145413464) is 10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine.
What is the SMILES notation for 10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine?
The canonical SMILES for 10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine is Cc1ccc(N2c3ccccc3Oc3ccccc32)cc1.Cc1ccc2c3c(ccc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)c13)-c1nccnc1-2.
What is the InChIKey of 10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine?
The InChIKey is CPELYPKUNWHXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3O.C19H15NO/c1-20-10-15-24-31-25(33-32(24)34-18-19-35-33)17-16-23(30(20)31)21-11-13-22(14-12-21)36-26-6-2-4-8-28(26)37-29-9-5-3-7-27(29)36;1-14-10-12-15(13-11-14)20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2-19H,1H3;2-13H,1H3.
What are the key properties of 10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine?
10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine has a molecular weight of 748.89 g/mol, XLogP of 14.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(6-methyl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-4-yl)phenyl]phenoxazine;10-(4-methylphenyl)phenoxazine is sourced from PubChem (CID 145413464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).