12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C174H100N12S7 — CID 163459719

IUPAC12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4cc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc5c4sc4ccccc45)n3)cccc21.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1cc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4sc5ccccc5c4c3)n2)c2sc3ccccc3c2c1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1cc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3cccc4sc5ccccc5c34)n2)c2sc3ccccc3c2c1
InChIInChI=1S/2C59H32N4S3.C56H36N4S/c1-3-15-36-33(13-1)27-29-45-54(36)55-37-16-4-2-14-34(37)28-30-46(55)63(45)35-31-43-38-17-5-8-22-47(38)66-56(43)44(32-35)59-61-57(41-20-11-25-50-52(41)39-18-6-9-23-48(39)64-50)60-58(62-59)42-21-12-26-51-53(42)40-19-7-10-24-49(40)65-51;1-3-13-38-33(11-1)21-25-47-54(38)55-39-14-4-2-12-34(39)22-26-48(55)63(47)37-31-45-42-17-7-10-20-51(42)66-56(45)46(32-37)59-61-57(35-23-27-52-43(29-35)40-15-5-8-18-49(40)64-52)60-58(62-59)36-24-28-53-44(30-36)41-16-6-9-19-50(41)65-53;1-56(2)44-24-12-10-22-40(44)49-41(23-14-25-45(49)56)54-57-53(35-17-4-3-5-18-35)58-55(59-54)43-32-36(31-42-39-21-11-13-26-48(39)61-52(42)43)60-46-29-27-33-15-6-8-19-37(33)50(46)51-38-20-9-7-16-34(38)28-30-47(51)60/h2*1-32H;3-32H,1-2H3
InChIKeyBNNSZVMXTUQBDY-UHFFFAOYSA-N
MW2583.27 g/mol
LogP49.71
Rot. Bonds12

About 12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163459719) has the molecular formula C174H100N12S7 and a molecular weight of 2583.27 g/mol. Its IUPAC name is 12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID163459719
Molecular FormulaC174H100N12S7
Molecular Weight2583.27 g/mol
Exact Mass2580.62
IUPAC Name12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4cc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc5c4sc4ccccc45)n3)cccc21.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1cc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4sc5ccccc5c4c3)n2)c2sc3ccccc3c2c1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1cc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3cccc4sc5ccccc5c34)n2)c2sc3ccccc3c2c1
InChIInChI=1S/2C59H32N4S3.C56H36N4S/c1-3-15-36-33(13-1)27-29-45-54(36)55-37-16-4-2-14-34(37)28-30-46(55)63(45)35-31-43-38-17-5-8-22-47(38)66-56(43)44(32-35)59-61-57(41-20-11-25-50-52(41)39-18-6-9-23-48(39)64-50)60-58(62-59)42-21-12-26-51-53(42)40-19-7-10-24-49(40)65-51;1-3-13-38-33(11-1)21-25-47-54(38)55-39-14-4-2-12-34(39)22-26-48(55)63(47)37-31-45-42-17-7-10-20-51(42)66-56(45)46(32-37)59-61-57(35-23-27-52-43(29-35)40-15-5-8-18-49(40)64-52)60-58(62-59)36-24-28-53-44(30-36)41-16-6-9-19-50(41)65-53;1-56(2)44-24-12-10-22-40(44)49-41(23-14-25-45(49)56)54-57-53(35-17-4-3-5-18-35)58-55(59-54)43-32-36(31-42-39-21-11-13-26-48(39)61-52(42)43)60-46-29-27-33-15-6-8-19-37(33)50(46)51-38-20-9-7-16-34(38)28-30-47(51)60/h2*1-32H;3-32H,1-2H3
InChIKeyBNNSZVMXTUQBDY-UHFFFAOYSA-N
XLogP49.71
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms193
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002583.27
LogP ≤ 549.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163459719) is 12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4cc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc5c4sc4ccccc45)n3)cccc21.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1cc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4sc5ccccc5c4c3)n2)c2sc3ccccc3c2c1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1cc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3cccc4sc5ccccc5c34)n2)c2sc3ccccc3c2c1.
What is the InChIKey of 12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is BNNSZVMXTUQBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C59H32N4S3.C56H36N4S/c1-3-15-36-33(13-1)27-29-45-54(36)55-37-16-4-2-14-34(37)28-30-46(55)63(45)35-31-43-38-17-5-8-22-47(38)66-56(43)44(32-35)59-61-57(41-20-11-25-50-52(41)39-18-6-9-23-48(39)64-50)60-58(62-59)42-21-12-26-51-53(42)40-19-7-10-24-49(40)65-51;1-3-13-38-33(11-1)21-25-47-54(38)55-39-14-4-2-12-34(39)22-26-48(55)63(47)37-31-45-42-17-7-10-20-51(42)66-56(45)46(32-37)59-61-57(35-23-27-52-43(29-35)40-15-5-8-18-49(40)64-52)60-58(62-59)36-24-28-53-44(30-36)41-16-6-9-19-50(41)65-53;1-56(2)44-24-12-10-22-40(44)49-41(23-14-25-45(49)56)54-57-53(35-17-4-3-5-18-35)58-55(59-54)43-32-36(31-42-39-21-11-13-26-48(39)61-52(42)43)60-46-29-27-33-15-6-8-19-37(33)50(46)51-38-20-9-7-16-34(38)28-30-47(51)60/h2*1-32H;3-32H,1-2H3.
What are the key properties of 12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 2583.27 g/mol, XLogP of 49.71, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163459719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).