8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene

C45H28N4O — CID 134223263

IUPAC8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene
SMILESC1=CN(c2ccccc2)c2c3oc4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4c3cc3cccc1c23
InChIInChI=1S/C45H28N4O/c1-4-12-31(13-5-1)43-46-44(32-14-6-2-7-15-32)48-45(47-43)33-24-22-29(23-25-33)36-20-11-21-38-40(36)37-28-34-17-10-16-30-26-27-49(35-18-8-3-9-19-35)41(39(30)34)42(37)50-38/h1-28H
InChIKeyAKGRAWQTUKWPFM-UHFFFAOYSA-N
MW640.75 g/mol
LogP11.71
Rot. Bonds5

About 8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene

8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene (PubChem CID 134223263) has the molecular formula C45H28N4O and a molecular weight of 640.75 g/mol. Its IUPAC name is 8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene.

Molecular Properties

Compound Name8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene
PubChem CID134223263
Molecular FormulaC45H28N4O
Molecular Weight640.75 g/mol
Exact Mass640.23
IUPAC Name8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene
SMILESC1=CN(c2ccccc2)c2c3oc4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4c3cc3cccc1c23
InChIInChI=1S/C45H28N4O/c1-4-12-31(13-5-1)43-46-44(32-14-6-2-7-15-32)48-45(47-43)33-24-22-29(23-25-33)36-20-11-21-38-40(36)37-28-34-17-10-16-30-26-27-49(35-18-8-3-9-19-35)41(39(30)34)42(37)50-38/h1-28H
InChIKeyAKGRAWQTUKWPFM-UHFFFAOYSA-N
XLogP11.71
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene?
The IUPAC name of 8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene (CID 134223263) is 8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene.
What is the SMILES notation for 8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene?
The canonical SMILES for 8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene is C1=CN(c2ccccc2)c2c3oc4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4c3cc3cccc1c23.
What is the InChIKey of 8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene?
The InChIKey is AKGRAWQTUKWPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O/c1-4-12-31(13-5-1)43-46-44(32-14-6-2-7-15-32)48-45(47-43)33-24-22-29(23-25-33)36-20-11-21-38-40(36)37-28-34-17-10-16-30-26-27-49(35-18-8-3-9-19-35)41(39(30)34)42(37)50-38/h1-28H.
What are the key properties of 8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene?
8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene has a molecular weight of 640.75 g/mol, XLogP of 11.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4,6-diphenyl-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),4,6,8,11,13,15,17-nonaene is sourced from PubChem (CID 134223263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).