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

C37H22N4O — CID 155789060

IUPAC8-[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
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4c3oc3ccccc34)nc(N3c4ccccc4-c4cccc5cccc3c45)n2)c([2H])c1[2H]
InChIInChI=1S/C37H22N4O/c1-2-11-24(12-3-1)35-38-36(29-19-10-18-28-26-16-5-7-22-32(26)42-34(28)29)40-37(39-35)41-30-20-6-4-15-25(30)27-17-8-13-23-14-9-21-31(41)33(23)27/h1-22H/i1D,2D,3D,11D,12D
InChIKeyANBUOMVNFBGQCZ-QJJXXHCMSA-N
MW543.64 g/mol
LogP9.71
Rot. Bonds3

About 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

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 (PubChem CID 155789060) has the molecular formula C37H22N4O and a molecular weight of 543.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID155789060
Molecular FormulaC37H22N4O
Molecular Weight543.64 g/mol
Exact Mass543.21
IUPAC Name8-[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
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4c3oc3ccccc34)nc(N3c4ccccc4-c4cccc5cccc3c45)n2)c([2H])c1[2H]
InChIInChI=1S/C37H22N4O/c1-2-11-24(12-3-1)35-38-36(29-19-10-18-28-26-16-5-7-22-32(26)42-34(28)29)40-37(39-35)41-30-20-6-4-15-25(30)27-17-8-13-23-14-9-21-31(41)33(23)27/h1-22H/i1D,2D,3D,11D,12D
InChIKeyANBUOMVNFBGQCZ-QJJXXHCMSA-N
XLogP9.71
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-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 155789190
2-dibenzofuran-4-yl-4-(3-dibenzofuran-1-ylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171457254
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
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-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769914
15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene
CID 176747809

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4c3oc3ccccc34)nc(N3c4ccccc4-c4cccc5cccc3c45)n2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is ANBUOMVNFBGQCZ-QJJXXHCMSA-N. The full InChI is InChI=1S/C37H22N4O/c1-2-11-24(12-3-1)35-38-36(29-19-10-18-28-26-16-5-7-22-32(26)42-34(28)29)40-37(39-35)41-30-20-6-4-15-25(30)27-17-8-13-23-14-9-21-31(41)33(23)27/h1-22H/i1D,2D,3D,11D,12D.
What are the key properties of 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?
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 has a molecular weight of 543.64 g/mol, XLogP of 9.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155789060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).