8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C47H28N4O — CID 155788683

IUPAC8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4c(N5c6ccccc6-c6cccc7cccc5c67)cccc34)nc(-c3cccc4c3oc3ccccc34)n2)c([2H])c1[2H]
InChIInChI=1S/C47H28N4O/c1-2-13-30(14-3-1)45-48-46(50-47(49-45)38-24-11-22-36-34-18-5-7-28-42(34)52-44(36)38)37-23-10-20-32-31(37)19-12-26-40(32)51-39-25-6-4-17-33(39)35-21-8-15-29-16-9-27-41(51)43(29)35/h1-28H/i1D,2D,3D,13D,14D
InChIKeyHHRPCKFLWLXMGT-NDWIIPQNSA-N
MW669.80 g/mol
LogP12.53
Rot. Bonds4

About 8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 155788683) has the molecular formula C47H28N4O and a molecular weight of 669.80 g/mol. Its IUPAC name is 8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID155788683
Molecular FormulaC47H28N4O
Molecular Weight669.80 g/mol
Exact Mass669.26
IUPAC Name8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4c(N5c6ccccc6-c6cccc7cccc5c67)cccc34)nc(-c3cccc4c3oc3ccccc34)n2)c([2H])c1[2H]
InChIInChI=1S/C47H28N4O/c1-2-13-30(14-3-1)45-48-46(50-47(49-45)38-24-11-22-36-34-18-5-7-28-42(34)52-44(36)38)37-23-10-20-32-31(37)19-12-26-40(32)51-39-25-6-4-17-33(39)35-21-8-15-29-16-9-27-41(51)43(29)35/h1-28H/i1D,2D,3D,13D,14D
InChIKeyHHRPCKFLWLXMGT-NDWIIPQNSA-N
XLogP12.53
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

8-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155789060
12-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 155789125
12-[4-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 155789358
2-(4-chloronaphthalen-1-yl)-4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 170941961
2-dibenzofuran-4-yl-4-[5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171457308
12-[5-(4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-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-dibenzothiophen-2-yl-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-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-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 158880889
2-dibenzofuran-4-yl-4-[4-(2,8-dideuteriodibenzofuran-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 170941804
2-dibenzofuran-4-yl-4-(3-dibenzofuran-1-ylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171457254
12-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 149244311
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
CID 168770416
12-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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 162104696
2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769914

Frequently Asked Questions

What is the IUPAC name of 8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 155788683) is 8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4c(N5c6ccccc6-c6cccc7cccc5c67)cccc34)nc(-c3cccc4c3oc3ccccc34)n2)c([2H])c1[2H].
What is the InChIKey of 8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is HHRPCKFLWLXMGT-NDWIIPQNSA-N. The full InChI is InChI=1S/C47H28N4O/c1-2-13-30(14-3-1)45-48-46(50-47(49-45)38-24-11-22-36-34-18-5-7-28-42(34)52-44(36)38)37-23-10-20-32-31(37)19-12-26-40(32)51-39-25-6-4-17-33(39)35-21-8-15-29-16-9-27-41(51)43(29)35/h1-28H/i1D,2D,3D,13D,14D.
What are the key properties of 8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 669.80 g/mol, XLogP of 12.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 155788683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).