17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene

C45H28N4O — CID 134369887

IUPAC17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(N4c5ccccc5-c5c(oc6ccccc56)-c5c4ccc4ccccc54)c3)n2)cc1
InChIInChI=1S/C45H28N4O/c1-3-15-30(16-4-1)43-46-44(31-17-5-2-6-18-31)48-45(47-43)32-19-13-20-33(28-32)49-37-24-11-9-22-35(37)40-36-23-10-12-25-39(36)50-42(40)41-34-21-8-7-14-29(34)26-27-38(41)49/h1-28H
InChIKeyIOBALWMEZDUWJU-UHFFFAOYSA-N
MW640.75 g/mol
LogP11.89
Rot. Bonds4

About 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene

17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene (PubChem CID 134369887) has the molecular formula C45H28N4O and a molecular weight of 640.75 g/mol. Its IUPAC name is 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene.

Molecular Properties

Compound Name17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene
PubChem CID134369887
Molecular FormulaC45H28N4O
Molecular Weight640.75 g/mol
Exact Mass640.23
IUPAC Name17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(N4c5ccccc5-c5c(oc6ccccc56)-c5c4ccc4ccccc54)c3)n2)cc1
InChIInChI=1S/C45H28N4O/c1-3-15-30(16-4-1)43-46-44(31-17-5-2-6-18-31)48-45(47-43)32-19-13-20-33(28-32)49-37-24-11-9-22-35(37)40-36-23-10-12-25-39(36)50-42(40)41-34-21-8-7-14-29(34)26-27-38(41)49/h1-28H
InChIKeyIOBALWMEZDUWJU-UHFFFAOYSA-N
XLogP11.89
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene with MolForge

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Related Compounds

17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene
CID 134369892
12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 158271052
12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788914
18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene
CID 153452878
8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene
CID 118363438
8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
CID 129254783
17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene
CID 146390450
8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 126682779
14-(3-dibenzofuran-2-ylphenyl)-1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene
CID 142397112
14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene
CID 155183191
2-(2-dibenzofuran-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 129099084
12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 157135923

Frequently Asked Questions

What is the IUPAC name of 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene?
The IUPAC name of 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene (CID 134369887) is 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene.
What is the SMILES notation for 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene?
The canonical SMILES for 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(N4c5ccccc5-c5c(oc6ccccc56)-c5c4ccc4ccccc54)c3)n2)cc1.
What is the InChIKey of 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene?
The InChIKey is IOBALWMEZDUWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O/c1-3-15-30(16-4-1)43-46-44(31-17-5-2-6-18-31)48-45(47-43)32-19-13-20-33(28-32)49-37-24-11-9-22-35(37)40-36-23-10-12-25-39(36)50-42(40)41-34-21-8-7-14-29(34)26-27-38(41)49/h1-28H.
What are the key properties of 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene?
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene has a molecular weight of 640.75 g/mol, XLogP of 11.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene is sourced from PubChem (CID 134369887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).