2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine

C44H26N4O — CID 164721700

About 2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine

2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164721700) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164721700
• Molecular Formula: C44H26N4O
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.21
• IUPAC Name: 2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccc7c(ccc8oc9ccccc9c87)c65)c4)nc3)n2)cc1
• InChI: InChI=1S/C44H26N4O/c1-3-9-28(10-4-1)42-46-43(29-11-5-2-6-12-29)48-44(47-42)32-19-23-37(45-26-32)31-18-20-33-30(25-31)16-15-27-17-21-35-34(40(27)33)22-24-39-41(35)36-13-7-8-14-38(36)49-39/h1-26H
• InChIKey: ZQUNMTXUPKYADG-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine (CID 164721700) is 2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccc7c(ccc8oc9ccccc9c87)c65)c4)nc3)n2)cc1.

What is the InChIKey of 2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is ZQUNMTXUPKYADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c1-3-9-28(10-4-1)42-46-43(29-11-5-2-6-12-29)48-44(47-42)32-19-23-37(45-26-32)31-18-20-33-30(25-31)16-15-27-17-21-35-34(40(27)33)22-24-39-41(35)36-13-7-8-14-38(36)49-39/h1-26H.

What are the key properties of 2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine?

2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 626.72 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164721700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).