20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane

C56H48N8 — CID 144705633

IUPAC20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane
SMILESCC.CC.CC.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccn5)c4)nc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n4c5ccccc5nc64)n3)c2)nc1
InChIInChI=1S/C50H30N8.3C2H6/c1-4-22-43-35(17-1)37-30-46-38(29-39(37)49-53-42-21-3-6-24-45(42)57(43)49)36-18-2-5-23-44(36)58(46)50-55-47(33-15-11-13-31(27-33)40-19-7-9-25-51-40)54-48(56-50)34-16-12-14-32(28-34)41-20-8-10-26-52-41;3*1-2/h1-30H;3*1-2H3
InChIKeyYTQCLBDWFLOKCC-UHFFFAOYSA-N
MW833.06 g/mol
LogP14.61
Rot. Bonds5

About 20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane

20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane (PubChem CID 144705633) has the molecular formula C56H48N8 and a molecular weight of 833.06 g/mol. Its IUPAC name is 20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane.

Molecular Properties

Compound Name20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane
PubChem CID144705633
Molecular FormulaC56H48N8
Molecular Weight833.06 g/mol
Exact Mass832.40
IUPAC Name20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane
SMILESCC.CC.CC.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccn5)c4)nc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n4c5ccccc5nc64)n3)c2)nc1
InChIInChI=1S/C50H30N8.3C2H6/c1-4-22-43-35(17-1)37-30-46-38(29-39(37)49-53-42-21-3-6-24-45(42)57(43)49)36-18-2-5-23-44(36)58(46)50-55-47(33-15-11-13-31(27-33)40-19-7-9-25-51-40)54-48(56-50)34-16-12-14-32(28-34)41-20-8-10-26-52-41;3*1-2/h1-30H;3*1-2H3
InChIKeyYTQCLBDWFLOKCC-UHFFFAOYSA-N
XLogP14.61
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.06
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane?
The IUPAC name of 20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane (CID 144705633) is 20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane.
What is the SMILES notation for 20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane?
The canonical SMILES for 20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane is CC.CC.CC.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccn5)c4)nc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n4c5ccccc5nc64)n3)c2)nc1.
What is the InChIKey of 20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane?
The InChIKey is YTQCLBDWFLOKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N8.3C2H6/c1-4-22-43-35(17-1)37-30-46-38(29-39(37)49-53-42-21-3-6-24-45(42)57(43)49)36-18-2-5-23-44(36)58(46)50-55-47(33-15-11-13-31(27-33)40-19-7-9-25-51-40)54-48(56-50)34-16-12-14-32(28-34)41-20-8-10-26-52-41;3*1-2/h1-30H;3*1-2H3.
What are the key properties of 20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane?
20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane has a molecular weight of 833.06 g/mol, XLogP of 14.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene;ethane is sourced from PubChem (CID 144705633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).