20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene

C33H20N4O — CID 129229746

IUPAC20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5oc6ccccc6c6cccc3c6c54)n2)cc1
InChIInChI=1S/C33H20N4O/c1-3-11-21(12-4-1)31-34-32(22-13-5-2-6-14-22)36-33(35-31)37-25-17-9-16-24-23-15-7-8-19-27(23)38-28-20-10-18-26(37)30(28)29(24)25/h1-20H
InChIKeyPSHNJUNIKOTHHW-UHFFFAOYSA-N
MW488.55 g/mol
LogP8.20
Rot. Bonds3

About 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene

20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene (PubChem CID 129229746) has the molecular formula C33H20N4O and a molecular weight of 488.55 g/mol. Its IUPAC name is 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene.

Molecular Properties

Compound Name20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene
PubChem CID129229746
Molecular FormulaC33H20N4O
Molecular Weight488.55 g/mol
Exact Mass488.16
IUPAC Name20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5oc6ccccc6c6cccc3c6c54)n2)cc1
InChIInChI=1S/C33H20N4O/c1-3-11-21(12-4-1)31-34-32(22-13-5-2-6-14-22)36-33(35-31)37-25-17-9-16-24-23-15-7-8-19-27(23)38-28-20-10-18-26(37)30(28)29(24)25/h1-20H
InChIKeyPSHNJUNIKOTHHW-UHFFFAOYSA-N
XLogP8.20
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene with MolForge

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Related Compounds

20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene
CID 129229530
9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)carbazole
CID 164821821
14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176837448
4-dibenzofuran-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 146491359
14-[4-phenyl-6-(9-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176837396
9-[4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155358093
9-[4-(3-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 160515584
10-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-15-oxa-10-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135166078
9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 146572704
9-[4-(7-dibenzofuran-1-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155358254
19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 176917131
9-[4-(3-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166592067

Frequently Asked Questions

What is the IUPAC name of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene?
The IUPAC name of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene (CID 129229746) is 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene.
What is the SMILES notation for 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene?
The canonical SMILES for 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5oc6ccccc6c6cccc3c6c54)n2)cc1.
What is the InChIKey of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene?
The InChIKey is PSHNJUNIKOTHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4O/c1-3-11-21(12-4-1)31-34-32(22-13-5-2-6-14-22)36-33(35-31)37-25-17-9-16-24-23-15-7-8-19-27(23)38-28-20-10-18-26(37)30(28)29(24)25/h1-20H.
What are the key properties of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene?
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene has a molecular weight of 488.55 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene is sourced from PubChem (CID 129229746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).