8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C59H37N5S — CID 129254685

IUPAC8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc(N4c5ccccc5-c5c(n(-c6ccccc6)c6ccccc56)-c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C59H37N5S/c1-3-16-39(17-4-1)57-60-58(40-32-30-38(31-33-40)44-24-15-25-46-45-20-10-14-29-53(45)65-56(44)46)62-59(61-57)41-34-36-43(37-35-41)63-50-26-11-7-21-47(50)54-48-22-8-12-27-51(48)64(42-18-5-2-6-19-42)55(54)49-23-9-13-28-52(49)63/h1-37H
InChIKeyPTHBNWAZWYHNQB-UHFFFAOYSA-N
MW848.05 g/mol
LogP15.97
Rot. Bonds6

About 8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 129254685) has the molecular formula C59H37N5S and a molecular weight of 848.05 g/mol. Its IUPAC name is 8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

Compound Name8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
PubChem CID129254685
Molecular FormulaC59H37N5S
Molecular Weight848.05 g/mol
Exact Mass847.28
IUPAC Name8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc(N4c5ccccc5-c5c(n(-c6ccccc6)c6ccccc56)-c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C59H37N5S/c1-3-16-39(17-4-1)57-60-58(40-32-30-38(31-33-40)44-24-15-25-46-45-20-10-14-29-53(45)65-56(44)46)62-59(61-57)41-34-36-43(37-35-41)63-50-26-11-7-21-47(50)54-48-22-8-12-27-51(48)64(42-18-5-2-6-19-42)55(54)49-23-9-13-28-52(49)63/h1-37H
InChIKeyPTHBNWAZWYHNQB-UHFFFAOYSA-N
XLogP15.97
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.05
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene with MolForge

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Related Compounds

8-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 163903393
8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 118181249
9-[4-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphthalen-1-yl]carbazole
CID 168831657
9-[4-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 169307270
methylphosphane;8-phenyl-22-[4-[4-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 145004152
2-[4-(6-dibenzothiophen-4-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 164736793
3-dibenzothiophen-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158377536
9-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167276199
5-(4-dibenzothiophen-4-ylphenyl)-11-(2-phenylphenyl)indolo[3,2-b]carbazole
CID 126580053
9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500359
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
9-[5-[4-(3-dibenzothiophen-4-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500204

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The IUPAC name of 8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 129254685) is 8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.
What is the SMILES notation for 8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The canonical SMILES for 8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc(N4c5ccccc5-c5c(n(-c6ccccc6)c6ccccc56)-c5ccccc54)cc3)n2)cc1.
What is the InChIKey of 8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The InChIKey is PTHBNWAZWYHNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5S/c1-3-16-39(17-4-1)57-60-58(40-32-30-38(31-33-40)44-24-15-25-46-45-20-10-14-29-53(45)65-56(44)46)62-59(61-57)41-34-36-43(37-35-41)63-50-26-11-7-21-47(50)54-48-22-8-12-27-51(48)64(42-18-5-2-6-19-42)55(54)49-23-9-13-28-52(49)63/h1-37H.
What are the key properties of 8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 848.05 g/mol, XLogP of 15.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 129254685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).