10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

C52H34BN3 — CID 140795750

About 10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (PubChem CID 140795750) has the molecular formula C52H34BN3 and a molecular weight of 711.68 g/mol. Its IUPAC name is 10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.

Molecular Properties

• Compound Name: 10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
• PubChem CID: 140795750
• Molecular Formula: C52H34BN3
• Molecular Weight: 711.68 g/mol
• Exact Mass: 711.28
• IUPAC Name: 10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
• SMILES: c1ccc(N2c3c(c4ccccc4n3-c3ccccc3)B(c3ccc4c5ccccc5c5ccccc5c4c3)c3c2n(-c2ccccc2)c2ccccc32)cc1
• InChI: InChI=1S/C52H34BN3/c1-4-18-36(19-5-1)54-47-30-16-14-28-44(47)49-51(54)56(38-22-8-3-9-23-38)52-50(45-29-15-17-31-48(45)55(52)37-20-6-2-7-21-37)53(49)35-32-33-43-41-26-11-10-24-39(41)40-25-12-13-27-42(40)46(43)34-35/h1-34H
• InChIKey: ODBGBYWLDHSPCB-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.68
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?

The IUPAC name of 10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (CID 140795750) is 10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.

What is the SMILES notation for 10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?

The canonical SMILES for 10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is c1ccc(N2c3c(c4ccccc4n3-c3ccccc3)B(c3ccc4c5ccccc5c5ccccc5c4c3)c3c2n(-c2ccccc2)c2ccccc32)cc1.

What is the InChIKey of 10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?

The InChIKey is ODBGBYWLDHSPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34BN3/c1-4-18-36(19-5-1)54-47-30-16-14-28-44(47)49-51(54)56(38-22-8-3-9-23-38)52-50(45-29-15-17-31-48(45)55(52)37-20-6-2-7-21-37)53(49)35-32-33-43-41-26-11-10-24-39(41)40-25-12-13-27-42(40)46(43)34-35/h1-34H.

What are the key properties of 10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?

10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene has a molecular weight of 711.68 g/mol, XLogP of 11.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is sourced from PubChem (CID 140795750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).