12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C65H40N4S — CID 155474747

IUPAC12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(-c2ccccc2-c2nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c(-c4ccc5sc6ccccc6c5c4)c3)nc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C65H40N4S/c1-3-17-41(18-4-1)49-25-11-13-28-52(49)64-66-63(67-65(68-64)53-29-14-12-26-50(53)42-19-5-2-6-20-42)48-31-33-58(54(38-48)47-32-34-62-57(37-47)51-27-15-16-30-61(51)70-62)69-59-39-45-23-9-7-21-43(45)35-55(59)56-36-44-22-8-10-24-46(44)40-60(56)69/h1-40H
InChIKeyAGXLDJGZCJIHRQ-UHFFFAOYSA-N
MW909.13 g/mol
LogP17.65
Rot. Bonds7

About 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 155474747) has the molecular formula C65H40N4S and a molecular weight of 909.13 g/mol. Its IUPAC name is 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID155474747
Molecular FormulaC65H40N4S
Molecular Weight909.13 g/mol
Exact Mass908.30
IUPAC Name12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(-c2ccccc2-c2nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c(-c4ccc5sc6ccccc6c5c4)c3)nc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C65H40N4S/c1-3-17-41(18-4-1)49-25-11-13-28-52(49)64-66-63(67-65(68-64)53-29-14-12-26-50(53)42-19-5-2-6-20-42)48-31-33-58(54(38-48)47-32-34-62-57(37-47)51-27-15-16-30-61(51)70-62)69-59-39-45-23-9-7-21-43(45)35-55(59)56-36-44-22-8-10-24-46(44)40-60(56)69/h1-40H
InChIKeyAGXLDJGZCJIHRQ-UHFFFAOYSA-N
XLogP17.65
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.13
LogP ≤ 517.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Related Compounds

5-[4-[4-[4-[2-[4-[4-[4-[4-(4-benzo[b]carbazol-5-yl-3-dibenzothiophen-2-ylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-4-phenylphenyl]phenyl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]benzo[b]carbazole
CID 163796934
5-[2-dibenzothiophen-2-yl-4-[4,6-di(phenanthren-1-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155474637
12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155430582
5-[2-dibenzothiophen-3-yl-4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155475053
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-1-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155474878
5-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-2-dibenzothiophen-2-ylphenyl]benzo[b]carbazole
CID 155475277
9-[4-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 142577032
5-[2-dibenzothiophen-1-yl-4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[b]carbazole
CID 155475217
5-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621284
5-[2-dibenzothiophen-1-yl-4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155475233
12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155449939
9-(2-dibenzothiophen-2-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438015

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 155474747) is 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc(-c2ccccc2-c2nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c(-c4ccc5sc6ccccc6c5c4)c3)nc(-c3ccccc3-c3ccccc3)n2)cc1.
What is the InChIKey of 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is AGXLDJGZCJIHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N4S/c1-3-17-41(18-4-1)49-25-11-13-28-52(49)64-66-63(67-65(68-64)53-29-14-12-26-50(53)42-19-5-2-6-20-42)48-31-33-58(54(38-48)47-32-34-62-57(37-47)51-27-15-16-30-61(51)70-62)69-59-39-45-23-9-7-21-43(45)35-55(59)56-36-44-22-8-10-24-46(44)40-60(56)69/h1-40H.
What are the key properties of 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 909.13 g/mol, XLogP of 17.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 155474747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).