6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

C58H35N5S — CID 163623006

IUPAC6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccc4c5c6c(-c7ccccc7)nc7ccccc7c6ccc5n(-c5ccccc5)c4c3)n2)cc1
InChIInChI=1S/C58H35N5S/c1-4-16-36(17-5-1)54-53-45(43-24-10-12-28-48(43)59-54)32-33-49-52(53)47-31-30-40(35-50(47)63(49)41-22-8-3-9-23-41)58-61-56(37-18-6-2-7-19-37)60-57(62-58)39-21-14-20-38(34-39)42-26-15-27-46-44-25-11-13-29-51(44)64-55(42)46/h1-35H
InChIKeyHPTPOZYRZGYGNT-UHFFFAOYSA-N
MW834.02 g/mol
LogP15.37
Rot. Bonds6

About 6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (PubChem CID 163623006) has the molecular formula C58H35N5S and a molecular weight of 834.02 g/mol. Its IUPAC name is 6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

Molecular Properties

Compound Name6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
PubChem CID163623006
Molecular FormulaC58H35N5S
Molecular Weight834.02 g/mol
Exact Mass833.26
IUPAC Name6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccc4c5c6c(-c7ccccc7)nc7ccccc7c6ccc5n(-c5ccccc5)c4c3)n2)cc1
InChIInChI=1S/C58H35N5S/c1-4-16-36(17-5-1)54-53-45(43-24-10-12-28-48(43)59-54)32-33-49-52(53)47-31-30-40(35-50(47)63(49)41-22-8-3-9-23-41)58-61-56(37-18-6-2-7-19-37)60-57(62-58)39-21-14-20-38(34-39)42-26-15-27-46-44-25-11-13-29-51(44)64-55(42)46/h1-35H
InChIKeyHPTPOZYRZGYGNT-UHFFFAOYSA-N
XLogP15.37
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.02
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene with MolForge

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Related Compounds

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 164723972
2-[4-(6-dibenzothiophen-4-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 164736793
3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 159551431
3-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 129225757
9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122464
21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 160751929
6-dibenzothiophen-4-yl-2-(2,4-diphenylquinazolin-6-yl)-9-phenylcarbazole
CID 134219481
9-dibenzothiophen-4-yl-7-[3-(2,3-diphenylquinoxalin-5-yl)phenyl]benzo[c]carbazole
CID 154952634
CID 145238290
CID 145238290
2-[4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 171445636
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-(4-phenylphenyl)carbazole
CID 154601872
9-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole
CID 146179615

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The IUPAC name of 6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (CID 163623006) is 6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.
What is the SMILES notation for 6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The canonical SMILES for 6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccc4c5c6c(-c7ccccc7)nc7ccccc7c6ccc5n(-c5ccccc5)c4c3)n2)cc1.
What is the InChIKey of 6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The InChIKey is HPTPOZYRZGYGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5S/c1-4-16-36(17-5-1)54-53-45(43-24-10-12-28-48(43)59-54)32-33-49-52(53)47-31-30-40(35-50(47)63(49)41-22-8-3-9-23-41)58-61-56(37-18-6-2-7-19-37)60-57(62-58)39-21-14-20-38(34-39)42-26-15-27-46-44-25-11-13-29-51(44)64-55(42)46/h1-35H.
What are the key properties of 6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene has a molecular weight of 834.02 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is sourced from PubChem (CID 163623006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).