3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one

C41H26N4O2 — CID 144886936

IUPAC3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one
SMILESO=c1oc2c(c3c1ccc1c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c13)C1CC1C=C2
InChIInChI=1S/C41H26N4O2/c46-41-31-20-19-30-29-16-7-8-17-33(29)45(37(30)36(31)35-32-23-26(32)18-21-34(35)47-41)28-15-9-14-27(22-28)40-43-38(24-10-3-1-4-11-24)42-39(44-40)25-12-5-2-6-13-25/h1-22,26,32H,23H2
InChIKeyHWGVGKGACCYBDA-UHFFFAOYSA-N
MW606.69 g/mol
LogP9.21
Rot. Bonds4

About 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one (PubChem CID 144886936) has the molecular formula C41H26N4O2 and a molecular weight of 606.69 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one.

Molecular Properties

Compound Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one
PubChem CID144886936
Molecular FormulaC41H26N4O2
Molecular Weight606.69 g/mol
Exact Mass606.21
IUPAC Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one
SMILESO=c1oc2c(c3c1ccc1c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c13)C1CC1C=C2
InChIInChI=1S/C41H26N4O2/c46-41-31-20-19-30-29-16-7-8-17-33(29)45(37(30)36(31)35-32-23-26(32)18-21-34(35)47-41)28-15-9-14-27(22-28)40-43-38(24-10-3-1-4-11-24)42-39(44-40)25-12-5-2-6-13-25/h1-22,26,32H,23H2
InChIKeyHWGVGKGACCYBDA-UHFFFAOYSA-N
XLogP9.21
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one with MolForge

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Related Compounds

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-[3-(8-oxatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaen-6-yl)phenyl]carbazole
CID 142569011
12-[3-[4,6-bis[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 126630971
19-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
CID 90433052
12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 169014428
3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one
CID 118248424
5-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 169014315
12-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(3-phenylphenyl)-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701765
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 139496723
1-carbazol-9-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 121459383
3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-[3-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 164705594
11-phenyl-12-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 169014169
12-(3-phenylphenyl)-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 134507233

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one?
The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one (CID 144886936) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one.
What is the SMILES notation for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one?
The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one is O=c1oc2c(c3c1ccc1c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c13)C1CC1C=C2.
What is the InChIKey of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one?
The InChIKey is HWGVGKGACCYBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4O2/c46-41-31-20-19-30-29-16-7-8-17-33(29)45(37(30)36(31)35-32-23-26(32)18-21-34(35)47-41)28-15-9-14-27(22-28)40-43-38(24-10-3-1-4-11-24)42-39(44-40)25-12-5-2-6-13-25/h1-22,26,32H,23H2.
What are the key properties of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one?
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one has a molecular weight of 606.69 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-3-azahexacyclo[11.9.0.02,10.04,9.016,22.019,21]docosa-1(13),2(10),4,6,8,11,16(22),17-octaen-14-one is sourced from PubChem (CID 144886936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).