12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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

C65H39N5S — CID 155034927

IUPAC12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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
SMILESc1ccc(-c2ccc(-c3nc(-c4cc5sc6ccccc6c5cc4-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)nc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)n3)cc2)cc1
InChIInChI=1S/C65H39N5S/c1-3-16-40(17-4-1)41-30-32-43(33-31-41)63-66-64(52-27-15-26-50-48-24-11-13-28-56(48)69(62(50)52)46-21-5-2-6-22-46)68-65(67-63)55-39-60-54(49-25-12-14-29-59(49)71-60)38-58(55)70-57-37-45-20-8-7-19-44(45)36-53(57)51-35-34-42-18-9-10-23-47(42)61(51)70/h1-39H
InChIKeyMXNKBKKCUHYMLD-UHFFFAOYSA-N
MW922.13 g/mol
LogP17.41
Rot. Bonds6

About 12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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 (PubChem CID 155034927) has the molecular formula C65H39N5S and a molecular weight of 922.13 g/mol. Its IUPAC name is 12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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.

Molecular Properties

Compound Name12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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
PubChem CID155034927
Molecular FormulaC65H39N5S
Molecular Weight922.13 g/mol
Exact Mass921.29
IUPAC Name12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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
SMILESc1ccc(-c2ccc(-c3nc(-c4cc5sc6ccccc6c5cc4-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)nc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)n3)cc2)cc1
InChIInChI=1S/C65H39N5S/c1-3-16-40(17-4-1)41-30-32-43(33-31-41)63-66-64(52-27-15-26-50-48-24-11-13-28-56(48)69(62(50)52)46-21-5-2-6-22-46)68-65(67-63)55-39-60-54(49-25-12-14-29-59(49)71-60)38-58(55)70-57-37-45-20-8-7-19-44(45)36-53(57)51-35-34-42-18-9-10-23-47(42)61(51)70/h1-39H
InChIKeyMXNKBKKCUHYMLD-UHFFFAOYSA-N
XLogP17.41
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.13
LogP ≤ 517.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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 with MolForge

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Related Compounds

5-[3-[4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[b]carbazole
CID 155034505
5-[4-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzo[b]carbazole;5-[4-[4-phenyl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzo[b]carbazole;5-[4-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzo[b]carbazole
CID 159785914
9-(4-dibenzothiophen-3-ylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171437952
11-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 166915369
11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 166915375
1-(4-dibenzothiophen-2-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170132368
2,4-dinaphthalen-1-yl-6-naphtho[3,2-b][1]benzothiol-8-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-naphtho[2,3-b][1]benzothiol-9-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-naphtho[7,6-b][1]benzothiol-7-yl-1,3,5-triazine;3-(4-naphtho[6,7-b][1]benzothiol-10-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 165021659
12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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
CID 162703761
5-[3-[4-dibenzofuran-2-yl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[b]carbazole
CID 155034514
5-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621284
5-[4-[4-(9-phenylcarbazol-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621588
11-[5-[4-(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzo[a]carbazole
CID 172500474

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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?
The IUPAC name of 12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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 (CID 155034927) is 12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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.
What is the SMILES notation for 12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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?
The canonical SMILES for 12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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 is c1ccc(-c2ccc(-c3nc(-c4cc5sc6ccccc6c5cc4-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)nc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)n3)cc2)cc1.
What is the InChIKey of 12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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?
The InChIKey is MXNKBKKCUHYMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N5S/c1-3-16-40(17-4-1)41-30-32-43(33-31-41)63-66-64(52-27-15-26-50-48-24-11-13-28-56(48)69(62(50)52)46-21-5-2-6-22-46)68-65(67-63)55-39-60-54(49-25-12-14-29-59(49)71-60)38-58(55)70-57-37-45-20-8-7-19-44(45)36-53(57)51-35-34-42-18-9-10-23-47(42)61(51)70/h1-39H.
What are the key properties of 12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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 has a molecular weight of 922.13 g/mol, XLogP of 17.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-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 is sourced from PubChem (CID 155034927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).