boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C41H28BClN3O- — CID 165053347

About boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 165053347) has the molecular formula C41H28BClN3O- and a molecular weight of 624.96 g/mol. Its IUPAC name is boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 165053347
• Molecular Formula: C41H28BClN3O-
• Molecular Weight: 624.96 g/mol
• Exact Mass: 624.20
• IUPAC Name: boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: Clc1ccc2c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3oc4ccccc4c3c2c1.[BH4-]
• InChI: InChI=1S/C41H24ClN3O.BH4/c42-30-19-21-31-32-20-18-28(23-35(32)38-37(34(31)24-30)33-16-7-8-17-36(33)46-38)27-14-9-15-29(22-27)41-44-39(25-10-3-1-4-11-25)43-40(45-41)26-12-5-2-6-13-26;/h1-24H;1H4/q;-1
• InChIKey: QACOQQALPJLOEL-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.96
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 165053347) is boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is Clc1ccc2c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3oc4ccccc4c3c2c1.[BH4-].

What is the InChIKey of boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is QACOQQALPJLOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24ClN3O.BH4/c42-30-19-21-31-32-20-18-28(23-35(32)38-37(34(31)24-30)33-16-7-8-17-36(33)46-38)27-14-9-15-29(22-27)41-44-39(25-10-3-1-4-11-25)43-40(45-41)26-12-5-2-6-13-26;/h1-24H;1H4/q;-1.

What are the key properties of boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 624.96 g/mol, XLogP of 9.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for boranuide;2-[3-(11-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 165053347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).