9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene

C39H27N5O — CID 129290282

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene
SMILESCc1c(C)n(-c2ccccc2)c2ccc3c(oc4c3c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c12
InChIInChI=1S/C39H27N5O/c1-24-25(2)43(28-18-10-5-11-19-28)32-23-22-30-34-29-20-12-13-21-31(29)44(38(34)45-35(30)33(24)32)39-41-36(26-14-6-3-7-15-26)40-37(42-39)27-16-8-4-9-17-27/h3-23H,1-2H3
InChIKeyVHSYMFWYAFHASG-UHFFFAOYSA-N
MW581.68 g/mol
LogP9.61
Rot. Bonds4

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene (PubChem CID 129290282) has the molecular formula C39H27N5O and a molecular weight of 581.68 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene.

Molecular Properties

Compound Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene
PubChem CID129290282
Molecular FormulaC39H27N5O
Molecular Weight581.68 g/mol
Exact Mass581.22
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene
SMILESCc1c(C)n(-c2ccccc2)c2ccc3c(oc4c3c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c12
InChIInChI=1S/C39H27N5O/c1-24-25(2)43(28-18-10-5-11-19-28)32-23-22-30-34-29-20-12-13-21-31(29)44(38(34)45-35(30)33(24)32)39-41-36(26-14-6-3-7-15-26)40-37(42-39)27-16-8-4-9-17-27/h3-23H,1-2H3
InChIKeyVHSYMFWYAFHASG-UHFFFAOYSA-N
XLogP9.61
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene?
The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene (CID 129290282) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene.
What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene?
The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene is Cc1c(C)n(-c2ccccc2)c2ccc3c(oc4c3c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c12.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene?
The InChIKey is VHSYMFWYAFHASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N5O/c1-24-25(2)43(28-18-10-5-11-19-28)32-23-22-30-34-29-20-12-13-21-31(29)44(38(34)45-35(30)33(24)32)39-41-36(26-14-6-3-7-15-26)40-37(42-39)27-16-8-4-9-17-27/h3-23H,1-2H3.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene?
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene has a molecular weight of 581.68 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,15-dimethyl-16-phenyl-11-oxa-9,16-diazapentacyclo[10.7.0.02,10.03,8.013,17]nonadeca-1(12),2(10),3,5,7,13(17),14,18-octaene is sourced from PubChem (CID 129290282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).