2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine

C49H29N3O — CID 126764227

About 2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine

2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 126764227) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 126764227
• Molecular Formula: C49H29N3O
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.23
• IUPAC Name: 2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)c4ccccc34)n2)cc1
• InChI: InChI=1S/C49H29N3O/c1-3-16-31(17-4-1)47-50-48(32-18-5-2-6-19-32)52-49(51-47)43-38-25-13-11-23-36(38)42(37-24-12-14-26-39(37)43)40-29-33-20-8-10-22-35(33)45-44-34-21-9-7-15-30(34)27-28-41(44)53-46(40)45/h1-29H
• InChIKey: IOXDJXJHEMTONT-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine (CID 126764227) is 2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)c4ccccc34)n2)cc1.

What is the InChIKey of 2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is IOXDJXJHEMTONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-3-16-31(17-4-1)47-50-48(32-18-5-2-6-19-32)52-49(51-47)43-38-25-13-11-23-36(38)42(37-24-12-14-26-39(37)43)40-29-33-20-8-10-22-35(33)45-44-34-21-9-7-15-30(34)27-28-41(44)53-46(40)45/h1-29H.

What are the key properties of 2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine?

2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 675.79 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 126764227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).