6-[3-[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 134223267

IUPAC6-[3-[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(-c5cccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)c5)ccc4c3cc3cccc1c23
InChIInChI=1S/C57H36N4O/c1-4-14-37(15-5-1)40-19-11-23-45(32-40)55-58-56(46-24-12-20-41(33-46)38-16-6-2-7-17-38)60-57(59-55)47-25-13-21-42(34-47)43-28-29-49-50-35-44-22-10-18-39-30-31-61(48-26-8-3-9-27-48)53(52(39)44)54(50)62-51(49)36-43/h1-36H
InChIKeyMWKDJALJAFMELB-UHFFFAOYSA-N
MW792.94 g/mol
LogP15.05
Rot. Bonds7

About 6-[3-[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-[3-[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 134223267) has the molecular formula C57H36N4O and a molecular weight of 792.94 g/mol. Its IUPAC name is 6-[3-[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-[3-[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 CID134223267
Molecular FormulaC57H36N4O
Molecular Weight792.94 g/mol
Exact Mass792.29
IUPAC Name6-[3-[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(-c5cccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)c5)ccc4c3cc3cccc1c23
InChIInChI=1S/C57H36N4O/c1-4-14-37(15-5-1)40-19-11-23-45(32-40)55-58-56(46-24-12-20-41(33-46)38-16-6-2-7-17-38)60-57(59-55)47-25-13-21-42(34-47)43-28-29-49-50-35-44-22-10-18-39-30-31-61(48-26-8-3-9-27-48)53(52(39)44)54(50)62-51(49)36-43/h1-36H
InChIKeyMWKDJALJAFMELB-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-[3-[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-[3-[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-[3-[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 134223267) is 6-[3-[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-[3-[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-[3-[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(-c5cccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)c5)ccc4c3cc3cccc1c23.
What is the InChIKey of 6-[3-[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 MWKDJALJAFMELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O/c1-4-14-37(15-5-1)40-19-11-23-45(32-40)55-58-56(46-24-12-20-41(33-46)38-16-6-2-7-17-38)60-57(59-55)47-25-13-21-42(34-47)43-28-29-49-50-35-44-22-10-18-39-30-31-61(48-26-8-3-9-27-48)53(52(39)44)54(50)62-51(49)36-43/h1-36H.
What are the key properties of 6-[3-[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-[3-[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-[3-[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 134223267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).