12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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

C59H34N4O2S — CID 166700298

IUPAC12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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
SMILESc1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1cc(C2=NC(c3cccc4c3sc3ccccc34)=NC(c3cccc4c3oc3ccccc34)N2)c2c(c1)oc1ccccc12
InChIInChI=1S/C59H34N4O2S/c1-2-15-35-30-48-45(29-34(35)14-1)53-37-16-4-3-13-33(37)27-28-47(53)63(48)36-31-46(54-42-19-6-9-25-50(42)64-51(54)32-36)59-61-57(43-22-11-20-40-38-17-5-8-24-49(38)65-55(40)43)60-58(62-59)44-23-12-21-41-39-18-7-10-26-52(39)66-56(41)44/h1-32,57H,(H,60,61,62)
InChIKeyKVNFXLWVSNHNCH-UHFFFAOYSA-N
MW863.01 g/mol
LogP15.75
Rot. Bonds4

About 12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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

12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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 (PubChem CID 166700298) has the molecular formula C59H34N4O2S and a molecular weight of 863.01 g/mol. Its IUPAC name is 12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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.

Molecular Properties

Compound Name12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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
PubChem CID166700298
Molecular FormulaC59H34N4O2S
Molecular Weight863.01 g/mol
Exact Mass862.24
IUPAC Name12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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
SMILESc1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1cc(C2=NC(c3cccc4c3sc3ccccc34)=NC(c3cccc4c3oc3ccccc34)N2)c2c(c1)oc1ccccc12
InChIInChI=1S/C59H34N4O2S/c1-2-15-35-30-48-45(29-34(35)14-1)53-37-16-4-3-13-33(37)27-28-47(53)63(48)36-31-46(54-42-19-6-9-25-50(42)64-51(54)32-36)59-61-57(43-22-11-20-40-38-17-5-8-24-49(38)65-55(40)43)60-58(62-59)44-23-12-21-41-39-18-7-10-26-52(39)66-56(41)44/h1-32,57H,(H,60,61,62)
InChIKeyKVNFXLWVSNHNCH-UHFFFAOYSA-N
XLogP15.75
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.01
LogP ≤ 515.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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 with MolForge

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Related Compounds

12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-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 166700545
5-[4-(4-carbazol-9-yl-2-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 166699207
5-[4-(2,4-dinaphthalen-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 166700827
12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 167043912
12-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 167043643
5-[1-[4-dibenzofuran-4-yl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 166700494
5-[7-(4-carbazol-9-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 164714702
12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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 163657169
12-[1-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166700730
12-[1-[4-dibenzofuran-2-yl-6-(9-phenylcarbazol-2-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;5-[7-[4-dibenzothiophen-2-yl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole;5-[7-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 165050037
12-[1-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-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;12-[1-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[1-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 164988071
12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-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 163447930

Frequently Asked Questions

What is the IUPAC name of 12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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?
The IUPAC name of 12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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 166700298) is 12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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.
What is the SMILES notation for 12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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?
The canonical SMILES for 12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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 is c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1cc(C2=NC(c3cccc4c3sc3ccccc34)=NC(c3cccc4c3oc3ccccc34)N2)c2c(c1)oc1ccccc12.
What is the InChIKey of 12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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?
The InChIKey is KVNFXLWVSNHNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4O2S/c1-2-15-35-30-48-45(29-34(35)14-1)53-37-16-4-3-13-33(37)27-28-47(53)63(48)36-31-46(54-42-19-6-9-25-50(42)64-51(54)32-36)59-61-57(43-22-11-20-40-38-17-5-8-24-49(38)65-55(40)43)60-58(62-59)44-23-12-21-41-39-18-7-10-26-52(39)66-56(41)44/h1-32,57H,(H,60,61,62).
What are the key properties of 12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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?
12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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 has a molecular weight of 863.01 g/mol, XLogP of 15.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-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 is sourced from PubChem (CID 166700298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).