6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene

C57H36N4O — CID 134223266

IUPAC6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene
SMILESC1=CN(c2ccccc2)c2c3oc4cc(-c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)cc5)ccc4c3cc3cccc1c23
InChIInChI=1S/C57H36N4O/c1-4-13-37(14-5-1)42-18-11-21-46(33-42)56-58-55(59-57(60-56)47-22-12-19-43(34-47)38-15-6-2-7-16-38)41-27-25-39(26-28-41)44-29-30-49-50-35-45-20-10-17-40-31-32-61(48-23-8-3-9-24-48)53(52(40)45)54(50)62-51(49)36-44/h1-36H
InChIKeyLKFQTKMVJPSWCA-UHFFFAOYSA-N
MW792.94 g/mol
LogP15.05
Rot. Bonds7

About 6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene

6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene (PubChem CID 134223266) has the molecular formula C57H36N4O and a molecular weight of 792.94 g/mol. Its IUPAC name is 6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene.

Molecular Properties

Compound Name6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene
PubChem CID134223266
Molecular FormulaC57H36N4O
Molecular Weight792.94 g/mol
Exact Mass792.29
IUPAC Name6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene
SMILESC1=CN(c2ccccc2)c2c3oc4cc(-c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)cc5)ccc4c3cc3cccc1c23
InChIInChI=1S/C57H36N4O/c1-4-13-37(14-5-1)42-18-11-21-46(33-42)56-58-55(59-57(60-56)47-22-12-19-43(34-47)38-15-6-2-7-16-38)41-27-25-39(26-28-41)44-29-30-49-50-35-45-20-10-17-40-31-32-61(48-23-8-3-9-24-48)53(52(40)45)54(50)62-51(49)36-44/h1-36H
InChIKeyLKFQTKMVJPSWCA-UHFFFAOYSA-N
XLogP15.05
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene?
The IUPAC name of 6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene (CID 134223266) is 6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene.
What is the SMILES notation for 6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene?
The canonical SMILES for 6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene is C1=CN(c2ccccc2)c2c3oc4cc(-c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)cc5)ccc4c3cc3cccc1c23.
What is the InChIKey of 6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene?
The InChIKey is LKFQTKMVJPSWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O/c1-4-13-37(14-5-1)42-18-11-21-46(33-42)56-58-55(59-57(60-56)47-22-12-19-43(34-47)38-15-6-2-7-16-38)41-27-25-39(26-28-41)44-29-30-49-50-35-45-20-10-17-40-31-32-61(48-23-8-3-9-24-48)53(52(40)45)54(50)62-51(49)36-44/h1-36H.
What are the key properties of 6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene?
6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene has a molecular weight of 792.94 g/mol, XLogP of 15.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-oxa-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene is sourced from PubChem (CID 134223266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).