3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C54H33BN2 — CID 171751098

About 3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 171751098) has the molecular formula C54H33BN2 and a molecular weight of 728.73 g/mol. Its IUPAC name is 3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 171751098
• Molecular Formula: C54H33BN2
• Molecular Weight: 728.73 g/mol
• Exact Mass: 728.32
• IUPAC Name: 3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])B1c3c(cccc3N(c3cccc4c5ccccc5c5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c31)N2c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C54H33BN2/c1-2-17-37-35(15-1)36-16-4-6-21-41(36)45-33-34(31-32-42(37)45)56-48-26-11-9-24-46(48)55-47-25-10-12-27-49(47)57(52-30-14-29-51(56)54(52)55)50-28-13-23-44-40-19-5-3-18-38(40)39-20-7-8-22-43(39)53(44)50/h1-33H/i9D,10D,11D,12D,24D,25D,26D,27D
• InChIKey: YHAQVURFVXCNBU-YHMZAFHPSA-N
• XLogP: 12.69
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.73
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 171751098) is 3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])B1c3c(cccc3N(c3cccc4c5ccccc5c5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c31)N2c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is YHAQVURFVXCNBU-YHMZAFHPSA-N. The full InChI is InChI=1S/C54H33BN2/c1-2-17-37-35(15-1)36-16-4-6-21-41(36)45-33-34(31-32-42(37)45)56-48-26-11-9-24-46(48)55-47-25-10-12-27-49(47)57(52-30-14-29-51(56)54(52)55)50-28-13-23-44-40-19-5-3-18-38(40)39-20-7-8-22-43(39)53(44)50/h1-33H/i9D,10D,11D,12D,24D,25D,26D,27D.

What are the key properties of 3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 728.73 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 171751098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).