19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene

C57H42N4S — CID 142571891

IUPAC19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene
SMILESC=C.CC.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5c(-c6cccc7c6sc6ccccc67)cccc5c5c6ccccc6c6ccccc6c54)n3)cc2)cc1
InChIInChI=1S/C53H32N4S.C2H6.C2H4/c1-3-15-33(16-4-1)34-29-31-36(32-30-34)52-54-51(35-17-5-2-6-18-35)55-53(56-52)57-48-42(44-26-14-25-43-39-21-11-12-28-46(39)58-50(43)44)24-13-27-45(48)47-40-22-9-7-19-37(40)38-20-8-10-23-41(38)49(47)57;2*1-2/h1-32H;1-2H3;1-2H2
InChIKeyLVARFCUKVITVEM-UHFFFAOYSA-N
MW815.06 g/mol
LogP16.14
Rot. Bonds5

About 19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene

19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene (PubChem CID 142571891) has the molecular formula C57H42N4S and a molecular weight of 815.06 g/mol. Its IUPAC name is 19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene.

Molecular Properties

Compound Name19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene
PubChem CID142571891
Molecular FormulaC57H42N4S
Molecular Weight815.06 g/mol
Exact Mass814.31
IUPAC Name19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene
SMILESC=C.CC.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5c(-c6cccc7c6sc6ccccc67)cccc5c5c6ccccc6c6ccccc6c54)n3)cc2)cc1
InChIInChI=1S/C53H32N4S.C2H6.C2H4/c1-3-15-33(16-4-1)34-29-31-36(32-30-34)52-54-51(35-17-5-2-6-18-35)55-53(56-52)57-48-42(44-26-14-25-43-39-21-11-12-28-46(39)58-50(43)44)24-13-27-45(48)47-40-22-9-7-19-37(40)38-20-8-10-23-41(38)49(47)57;2*1-2/h1-32H;1-2H3;1-2H2
InChIKeyLVARFCUKVITVEM-UHFFFAOYSA-N
XLogP16.14
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.06
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene with MolForge

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Related Compounds

19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;propane
CID 142571147
21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane
CID 142571144
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
8-dibenzothiophen-4-yl-7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[c]carbazole
CID 142570090
1-dibenzothiophen-4-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole
CID 164950880
21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-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 142570265
21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-1-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 142570754
21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-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;ethene;propane
CID 142569622
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434
9-[4-[3-[2-carbazol-9-yl-5-(3-phenylphenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1-dibenzothiophen-4-ylcarbazole
CID 139303080
5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 118154221
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027

Frequently Asked Questions

What is the IUPAC name of 19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene?
The IUPAC name of 19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene (CID 142571891) is 19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene.
What is the SMILES notation for 19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene?
The canonical SMILES for 19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene is C=C.CC.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5c(-c6cccc7c6sc6ccccc67)cccc5c5c6ccccc6c6ccccc6c54)n3)cc2)cc1.
What is the InChIKey of 19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene?
The InChIKey is LVARFCUKVITVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4S.C2H6.C2H4/c1-3-15-33(16-4-1)34-29-31-36(32-30-34)52-54-51(35-17-5-2-6-18-35)55-53(56-52)57-48-42(44-26-14-25-43-39-21-11-12-28-46(39)58-50(43)44)24-13-27-45(48)47-40-22-9-7-19-37(40)38-20-8-10-23-41(38)49(47)57;2*1-2/h1-32H;1-2H3;1-2H2.
What are the key properties of 19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene?
19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene has a molecular weight of 815.06 g/mol, XLogP of 16.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-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;ethane;ethene is sourced from PubChem (CID 142571891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).