21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane

C68H46N4OS — CID 142568875

IUPAC21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane
SMILESCC.Cc1ccc2c3ccccc3c3c4cccc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)c4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c4)c3c2c1
InChIInChI=1S/C66H40N4OS.C2H6/c1-39-28-31-49-48-20-5-6-23-53(48)61-54-25-13-24-47(43-17-11-16-41(35-43)42-30-33-60-55(37-42)52-22-8-10-27-59(52)72-60)62(54)70(63(61)56(49)34-39)46-19-12-18-44(36-46)65-67-64(40-14-3-2-4-15-40)68-66(69-65)45-29-32-51-50-21-7-9-26-57(50)71-58(51)38-45;1-2/h2-38H,1H3;1-2H3
InChIKeyYRGCERKVRNMLDW-UHFFFAOYSA-N
MW967.21 g/mol
LogP19.21
Rot. Bonds6

About 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane

21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane (PubChem CID 142568875) has the molecular formula C68H46N4OS and a molecular weight of 967.21 g/mol. Its IUPAC name is 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane.

Molecular Properties

Compound Name21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane
PubChem CID142568875
Molecular FormulaC68H46N4OS
Molecular Weight967.21 g/mol
Exact Mass966.34
IUPAC Name21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane
SMILESCC.Cc1ccc2c3ccccc3c3c4cccc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)c4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c4)c3c2c1
InChIInChI=1S/C66H40N4OS.C2H6/c1-39-28-31-49-48-20-5-6-23-53(48)61-54-25-13-24-47(43-17-11-16-41(35-43)42-30-33-60-55(37-42)52-22-8-10-27-59(52)72-60)62(54)70(63(61)56(49)34-39)46-19-12-18-44(36-46)65-67-64(40-14-3-2-4-15-40)68-66(69-65)45-29-32-51-50-21-7-9-26-57(50)71-58(51)38-45;1-2/h2-38H,1H3;1-2H3
InChIKeyYRGCERKVRNMLDW-UHFFFAOYSA-N
XLogP19.21
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.21
LogP ≤ 519.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane with MolForge

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Related Compounds

21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane
CID 142570169
2-(9-dibenzofuran-3-yldibenzofuran-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 167007548
9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole
CID 163483112
11-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3-dibenzothiophen-2-ylphenyl)benzo[a]carbazole
CID 142569486
2-[7-(2-dibenzothiophen-2-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 170192387
2-dibenzofuran-1-yl-4-(8-dibenzothiophen-2-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 162780117
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
9-[3-[4-(8-dibenzothiophen-2-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 162780092
19-dibenzofuran-3-yl-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142571840
2-dibenzofuran-3-yl-4-[8-(2-dibenzothiophen-2-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192686
3-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 158680520
8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 166914793

Frequently Asked Questions

What is the IUPAC name of 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane?
The IUPAC name of 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane (CID 142568875) is 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane.
What is the SMILES notation for 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane?
The canonical SMILES for 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane is CC.Cc1ccc2c3ccccc3c3c4cccc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)c4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c4)c3c2c1.
What is the InChIKey of 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane?
The InChIKey is YRGCERKVRNMLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N4OS.C2H6/c1-39-28-31-49-48-20-5-6-23-53(48)61-54-25-13-24-47(43-17-11-16-41(35-43)42-30-33-60-55(37-42)52-22-8-10-27-59(52)72-60)62(54)70(63(61)56(49)34-39)46-19-12-18-44(36-46)65-67-64(40-14-3-2-4-15-40)68-66(69-65)45-29-32-51-50-21-7-9-26-57(50)71-58(51)38-45;1-2/h2-38H,1H3;1-2H3.
What are the key properties of 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane?
21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane has a molecular weight of 967.21 g/mol, XLogP of 19.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane is sourced from PubChem (CID 142568875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).