4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone

C51H24N18O6 — CID 58239859

IUPAC4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
SMILESO=c1c2c3c(=O)n(-c4nc(-c5ccncc5)nc(-c5ccncc5)n4)c(=O)c3c3c(=O)n(-c4nc(-c5ccncc5)nc(-c5ccncc5)n4)c(=O)c3c2c(=O)n1-c1nc(-c2ccncc2)nc(-c2ccncc2)n1
InChIInChI=1S/C51H24N18O6/c70-43-31-32(44(71)67(43)49-61-37(25-1-13-52-14-2-25)58-38(62-49)26-3-15-53-16-4-26)34-36(48(75)69(46(34)73)51-65-41(29-9-21-56-22-10-29)60-42(66-51)30-11-23-57-24-12-30)35-33(31)45(72)68(47(35)74)50-63-39(27-5-17-54-18-6-27)59-40(64-50)28-7-19-55-20-8-28/h1-24H
InChIKeyWCWQOROCEPWINQ-UHFFFAOYSA-N
MW984.87 g/mol
LogP2.92
Rot. Bonds9

About 4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone

4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone (PubChem CID 58239859) has the molecular formula C51H24N18O6 and a molecular weight of 984.87 g/mol. Its IUPAC name is 4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone.

Molecular Properties

Compound Name4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
PubChem CID58239859
Molecular FormulaC51H24N18O6
Molecular Weight984.87 g/mol
Exact Mass984.21
IUPAC Name4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
SMILESO=c1c2c3c(=O)n(-c4nc(-c5ccncc5)nc(-c5ccncc5)n4)c(=O)c3c3c(=O)n(-c4nc(-c5ccncc5)nc(-c5ccncc5)n4)c(=O)c3c2c(=O)n1-c1nc(-c2ccncc2)nc(-c2ccncc2)n1
InChIInChI=1S/C51H24N18O6/c70-43-31-32(44(71)67(43)49-61-37(25-1-13-52-14-2-25)58-38(62-49)26-3-15-53-16-4-26)34-36(48(75)69(46(34)73)51-65-41(29-9-21-56-22-10-29)60-42(66-51)30-11-23-57-24-12-30)35-33(31)45(72)68(47(35)74)50-63-39(27-5-17-54-18-6-27)59-40(64-50)28-7-19-55-20-8-28/h1-24H
InChIKeyWCWQOROCEPWINQ-UHFFFAOYSA-N
XLogP2.92
TPSA310.56 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.87
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?
The IUPAC name of 4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone (CID 58239859) is 4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone.
What is the SMILES notation for 4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?
The canonical SMILES for 4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone is O=c1c2c3c(=O)n(-c4nc(-c5ccncc5)nc(-c5ccncc5)n4)c(=O)c3c3c(=O)n(-c4nc(-c5ccncc5)nc(-c5ccncc5)n4)c(=O)c3c2c(=O)n1-c1nc(-c2ccncc2)nc(-c2ccncc2)n1.
What is the InChIKey of 4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?
The InChIKey is WCWQOROCEPWINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H24N18O6/c70-43-31-32(44(71)67(43)49-61-37(25-1-13-52-14-2-25)58-38(62-49)26-3-15-53-16-4-26)34-36(48(75)69(46(34)73)51-65-41(29-9-21-56-22-10-29)60-42(66-51)30-11-23-57-24-12-30)35-33(31)45(72)68(47(35)74)50-63-39(27-5-17-54-18-6-27)59-40(64-50)28-7-19-55-20-8-28/h1-24H.
What are the key properties of 4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?
4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone has a molecular weight of 984.87 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14-tris(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone is sourced from PubChem (CID 58239859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).