21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene

C51H31N7 — CID 90432744

About 21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene

21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene (PubChem CID 90432744) has the molecular formula C51H31N7 and a molecular weight of 741.86 g/mol. Its IUPAC name is 21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene.

Molecular Properties

• Compound Name: 21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
• PubChem CID: 90432744
• Molecular Formula: C51H31N7
• Molecular Weight: 741.86 g/mol
• Exact Mass: 741.26
• IUPAC Name: 21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccn5)c4)nc(-n4c5ccccc5c5c6c(ccc54)c4ccccc4n4c5ccccc5cc64)n3)c2)nc1
• InChI: InChI=1S/C51H31N7/c1-4-22-42-34(13-1)31-46-47-38(37-18-2-5-23-43(37)57(42)46)25-26-45-48(47)39-19-3-6-24-44(39)58(45)51-55-49(35-16-11-14-32(29-35)40-20-7-9-27-52-40)54-50(56-51)36-17-12-15-33(30-36)41-21-8-10-28-53-41/h1-31H
• InChIKey: QCUJZNVQFYAMSH-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 73.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.86
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene?

The IUPAC name of 21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene (CID 90432744) is 21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene.

What is the SMILES notation for 21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene?

The canonical SMILES for 21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccn5)c4)nc(-n4c5ccccc5c5c6c(ccc54)c4ccccc4n4c5ccccc5cc64)n3)c2)nc1.

What is the InChIKey of 21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene?

The InChIKey is QCUJZNVQFYAMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N7/c1-4-22-42-34(13-1)31-46-47-38(37-18-2-5-23-43(37)57(42)46)25-26-45-48(47)39-19-3-6-24-44(39)58(45)51-55-49(35-16-11-14-32(29-35)40-20-7-9-27-52-40)54-50(56-51)36-17-12-15-33(30-36)41-21-8-10-28-53-41/h1-31H.

What are the key properties of 21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene?

21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene has a molecular weight of 741.86 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene is sourced from PubChem (CID 90432744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).