22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C50H30N8 — CID 121474688

About 22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 121474688) has the molecular formula C50H30N8 and a molecular weight of 742.85 g/mol. Its IUPAC name is 22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 121474688
• Molecular Formula: C50H30N8
• Molecular Weight: 742.85 g/mol
• Exact Mass: 742.26
• IUPAC Name: 22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1cncc(-c2ccc(-c3nc(-c4ccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)cc4)nc(-c4ccc(-c5cccnc5)cn4)n3)nc2)c1
• InChI: InChI=1S/C50H30N8/c1-3-13-39-37(11-1)38-12-2-4-14-40(38)46-45(39)41-15-5-6-16-42(41)55-47(46)31-17-19-32(20-18-31)48-56-49(43-23-21-35(29-53-43)33-9-7-25-51-27-33)58-50(57-48)44-24-22-36(30-54-44)34-10-8-26-52-28-34/h1-30H
• InChIKey: VZXJRDSZXWNPOV-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.85
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 121474688) is 22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1cncc(-c2ccc(-c3nc(-c4ccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)cc4)nc(-c4ccc(-c5cccnc5)cn4)n3)nc2)c1.

What is the InChIKey of 22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is VZXJRDSZXWNPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N8/c1-3-13-39-37(11-1)38-12-2-4-14-40(38)46-45(39)41-15-5-6-16-42(41)55-47(46)31-17-19-32(20-18-31)48-56-49(43-23-21-35(29-53-43)33-9-7-25-51-27-33)58-50(57-48)44-24-22-36(30-54-44)34-10-8-26-52-28-34/h1-30H.

What are the key properties of 22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 742.85 g/mol, XLogP of 11.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-[4,6-bis(5-pyridin-3-yl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 121474688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).