8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C118H73B2N5 — CID 174012858

About 8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 174012858) has the molecular formula C118H73B2N5 and a molecular weight of 1582.54 g/mol. Its IUPAC name is 8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 174012858
• Molecular Formula: C118H73B2N5
• Molecular Weight: 1582.54 g/mol
• Exact Mass: 1581.61
• IUPAC Name: 8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc2c(c1)B1c3ccccc3N(c3cc(-c4cccc5ccccc45)cc(-c4cccc5cc(-c6cc(N7c8cccc9c8B8c%10c(cccc%10N(c%10cccc%11ccccc%10%11)c%10cccc7c%108)N9c7cccc8ccccc78)c7ccccc7c6)ccc45)c3)c3cccc(c31)N2c1cc(-c2cccc3ccccc23)cc(-c2cccc3ccccc23)c1
• InChI: InChI=1S/C118H73B2N5/c1-7-39-89-74(27-1)33-17-45-92(89)83-67-84(93-46-18-34-75-28-2-8-40-90(75)93)70-87(69-83)121-104-51-15-13-49-100(104)119-101-50-14-16-52-105(101)122(107-56-23-55-106(121)115(107)119)88-71-85(94-47-19-35-76-29-3-9-41-91(76)94)68-86(72-88)95-48-20-38-80-65-79(63-64-96(80)95)82-66-81-32-6-12-44-99(81)114(73-82)125-112-61-25-59-110-117(112)120-116-108(123(110)102-53-21-36-77-30-4-10-42-97(77)102)57-24-58-109(116)124(111-60-26-62-113(125)118(111)120)103-54-22-37-78-31-5-11-43-98(78)103/h1-73H
• InChIKey: STVOHKSVIAZPJU-UHFFFAOYSA-N
• XLogP: 28.04
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1582.54
LogP ≤ 5	28.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 174012858) is 8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc2c(c1)B1c3ccccc3N(c3cc(-c4cccc5ccccc45)cc(-c4cccc5cc(-c6cc(N7c8cccc9c8B8c%10c(cccc%10N(c%10cccc%11ccccc%10%11)c%10cccc7c%108)N9c7cccc8ccccc78)c7ccccc7c6)ccc45)c3)c3cccc(c31)N2c1cc(-c2cccc3ccccc23)cc(-c2cccc3ccccc23)c1.

What is the InChIKey of 8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is STVOHKSVIAZPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H73B2N5/c1-7-39-89-74(27-1)33-17-45-92(89)83-67-84(93-46-18-34-75-28-2-8-40-90(75)93)70-87(69-83)121-104-51-15-13-49-100(104)119-101-50-14-16-52-105(101)122(107-56-23-55-106(121)115(107)119)88-71-85(94-47-19-35-76-29-3-9-41-91(76)94)68-86(72-88)95-48-20-38-80-65-79(63-64-96(80)95)82-66-81-32-6-12-44-99(81)114(73-82)125-112-61-25-59-110-117(112)120-116-108(123(110)102-53-21-36-77-30-4-10-42-97(77)102)57-24-58-109(116)124(111-60-26-62-113(125)118(111)120)103-54-22-37-78-31-5-11-43-98(78)103/h1-73H.

What are the key properties of 8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1582.54 g/mol, XLogP of 28.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-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-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 174012858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).