6-[3-[4,6-bis(4-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 134223265

IUPAC6-[3-[4,6-bis(4-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(-c7ccc(-c8ccccc8)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)c5)ccc4c3cc3cccc1c23
InChIInChI=1S/C57H36N4O/c1-4-12-37(13-5-1)39-22-26-42(27-23-39)55-58-56(43-28-24-40(25-29-43)38-14-6-2-7-15-38)60-57(59-55)47-19-11-17-44(34-47)45-30-31-49-50-35-46-18-10-16-41-32-33-61(48-20-8-3-9-21-48)53(52(41)46)54(50)62-51(49)36-45/h1-36H
InChIKeyRXRICFSHLWQZCU-UHFFFAOYSA-N
MW792.94 g/mol
LogP15.05
Rot. Bonds7

About 6-[3-[4,6-bis(4-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(4-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 134223265) has the molecular formula C57H36N4O and a molecular weight of 792.94 g/mol. Its IUPAC name is 6-[3-[4,6-bis(4-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(4-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 CID134223265
Molecular FormulaC57H36N4O
Molecular Weight792.94 g/mol
Exact Mass792.29
IUPAC Name6-[3-[4,6-bis(4-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(-c7ccc(-c8ccccc8)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)c5)ccc4c3cc3cccc1c23
InChIInChI=1S/C57H36N4O/c1-4-12-37(13-5-1)39-22-26-42(27-23-39)55-58-56(43-28-24-40(25-29-43)38-14-6-2-7-15-38)60-57(59-55)47-19-11-17-44(34-47)45-30-31-49-50-35-46-18-10-16-41-32-33-61(48-20-8-3-9-21-48)53(52(41)46)54(50)62-51(49)36-45/h1-36H
InChIKeyRXRICFSHLWQZCU-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(4-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(4-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(4-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 134223265) is 6-[3-[4,6-bis(4-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(4-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(4-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(-c7ccc(-c8ccccc8)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)c5)ccc4c3cc3cccc1c23.
What is the InChIKey of 6-[3-[4,6-bis(4-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 RXRICFSHLWQZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O/c1-4-12-37(13-5-1)39-22-26-42(27-23-39)55-58-56(43-28-24-40(25-29-43)38-14-6-2-7-15-38)60-57(59-55)47-19-11-17-44(34-47)45-30-31-49-50-35-46-18-10-16-41-32-33-61(48-20-8-3-9-21-48)53(52(41)46)54(50)62-51(49)36-45/h1-36H.
What are the key properties of 6-[3-[4,6-bis(4-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(4-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(4-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 134223265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).