18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene

C41H24N4O — CID 134224729

IUPAC18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4cc5c(cc43)oc3cc4ccccc4cc35)n2)cc1
InChIInChI=1S/C41H24N4O/c1-3-11-25(12-4-1)39-42-40(26-13-5-2-6-14-26)44-41(43-39)45-35-21-29-17-9-7-15-27(29)19-31(35)32-23-34-33-20-28-16-8-10-18-30(28)22-37(33)46-38(34)24-36(32)45/h1-24H
InChIKeyQVJYCEOQVVKDDL-UHFFFAOYSA-N
MW588.67 g/mol
LogP10.51
Rot. Bonds3

About 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene (PubChem CID 134224729) has the molecular formula C41H24N4O and a molecular weight of 588.67 g/mol. Its IUPAC name is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene
PubChem CID134224729
Molecular FormulaC41H24N4O
Molecular Weight588.67 g/mol
Exact Mass588.20
IUPAC Name18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4cc5c(cc43)oc3cc4ccccc4cc35)n2)cc1
InChIInChI=1S/C41H24N4O/c1-3-11-25(12-4-1)39-42-40(26-13-5-2-6-14-26)44-41(43-39)45-35-21-29-17-9-7-15-27(29)19-31(35)32-23-34-33-20-28-16-8-10-18-30(28)22-37(33)46-38(34)24-36(32)45/h1-24H
InChIKeyQVJYCEOQVVKDDL-UHFFFAOYSA-N
XLogP10.51
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene?
The IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene (CID 134224729) is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene.
What is the SMILES notation for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene?
The canonical SMILES for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4cc5c(cc43)oc3cc4ccccc4cc35)n2)cc1.
What is the InChIKey of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene?
The InChIKey is QVJYCEOQVVKDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4O/c1-3-11-25(12-4-1)39-42-40(26-13-5-2-6-14-26)44-41(43-39)45-35-21-29-17-9-7-15-27(29)19-31(35)32-23-34-33-20-28-16-8-10-18-30(28)22-37(33)46-38(34)24-36(32)45/h1-24H.
What are the key properties of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene?
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene has a molecular weight of 588.67 g/mol, XLogP of 10.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene is sourced from PubChem (CID 134224729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).