12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C47H28N4O — CID 164847903

IUPAC12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4oc5ccccc5c34)n2)c([2H])c1[2H]
InChIInChI=1S/C47H28N4O/c1-3-15-31(16-4-1)45-48-46(32-17-5-2-6-18-32)50-47(49-45)37-27-33(28-41-42(37)36-21-11-12-22-40(36)52-41)51-38-25-23-29-13-7-9-19-34(29)43(38)44-35-20-10-8-14-30(35)24-26-39(44)51/h1-28H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
InChIKeyQUVAXNUAMVVPRI-IAYLIHTGSA-N
MW674.83 g/mol
LogP12.18
Rot. Bonds4

About 12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 164847903) has the molecular formula C47H28N4O and a molecular weight of 674.83 g/mol. Its IUPAC name is 12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID164847903
Molecular FormulaC47H28N4O
Molecular Weight674.83 g/mol
Exact Mass674.29
IUPAC Name12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4oc5ccccc5c34)n2)c([2H])c1[2H]
InChIInChI=1S/C47H28N4O/c1-3-15-31(16-4-1)45-48-46(32-17-5-2-6-18-32)50-47(49-45)37-27-33(28-41-42(37)36-21-11-12-22-40(36)52-41)51-38-25-23-29-13-7-9-19-34(29)43(38)44-35-20-10-8-14-30(35)24-26-39(44)51/h1-28H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
InChIKeyQUVAXNUAMVVPRI-IAYLIHTGSA-N
XLogP12.18
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

7-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-10-(4-phenylphenyl)benzo[c]carbazole
CID 164847964
12-[4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 170253504
7-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]benzo[c]carbazole
CID 170253549
2-dibenzofuran-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168731930
9-[6-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 160655228
9-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenylcarbazole
CID 169059387
12-[1-[4-dibenzofuran-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 164714646
14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-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 164933134
3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole
CID 169060653
1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113356
5-[1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 164715042
9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]-9-(3-phenylphenyl)dibenzofuran-2-yl]carbazole
CID 162780447

Frequently Asked Questions

What is the IUPAC name of 12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 164847903) is 12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4oc5ccccc5c34)n2)c([2H])c1[2H].
What is the InChIKey of 12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is QUVAXNUAMVVPRI-IAYLIHTGSA-N. The full InChI is InChI=1S/C47H28N4O/c1-3-15-31(16-4-1)45-48-46(32-17-5-2-6-18-32)50-47(49-45)37-27-33(28-41-42(37)36-21-11-12-22-40(36)52-41)51-38-25-23-29-13-7-9-19-34(29)43(38)44-35-20-10-8-14-30(35)24-26-39(44)51/h1-28H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D.
What are the key properties of 12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 674.83 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 164847903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).