15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

C87H65B2N5 — CID 168836904

About 15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (PubChem CID 168836904) has the molecular formula C87H65B2N5 and a molecular weight of 1202.14 g/mol. Its IUPAC name is 15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
• PubChem CID: 168836904
• Molecular Formula: C87H65B2N5
• Molecular Weight: 1202.14 g/mol
• Exact Mass: 1201.54
• IUPAC Name: 15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4cc5c(cc4N(c4c(-c6ccccc6)cccc4-c4ccccc4)c4cc(N6C7CC8CC(C7)CC6C8)cc2c43)N(c2ccccc2)c2cccc3c2B5c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C87H65B2N5/c1-7-26-59(27-8-1)68-38-23-39-69(60-28-9-2-10-29-60)86(68)93-77-45-22-20-43-73(77)89-75-55-74-80(92(64-36-17-6-18-37-64)79-47-25-46-78-84(79)88(74)72-42-19-21-44-76(72)91(78)63-34-15-5-16-35-63)56-81(75)94(87-70(61-30-11-3-12-31-61)40-24-41-71(87)62-32-13-4-14-33-62)83-54-67(53-82(93)85(83)89)90-65-49-57-48-58(51-65)52-66(90)50-57/h1-47,53-58,65-66H,48-52H2
• InChIKey: VLKVAXPLQLZXAG-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1202.14
LogP ≤ 5	18.29
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 15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The IUPAC name of 15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (CID 168836904) is 15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

What is the SMILES notation for 15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The canonical SMILES for 15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4cc5c(cc4N(c4c(-c6ccccc6)cccc4-c4ccccc4)c4cc(N6C7CC8CC(C7)CC6C8)cc2c43)N(c2ccccc2)c2cccc3c2B5c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The InChIKey is VLKVAXPLQLZXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H65B2N5/c1-7-26-59(27-8-1)68-38-23-39-69(60-28-9-2-10-29-60)86(68)93-77-45-22-20-43-73(77)89-75-55-74-80(92(64-36-17-6-18-37-64)79-47-25-46-78-84(79)88(74)72-42-19-21-44-76(72)91(78)63-34-15-5-16-35-63)56-81(75)94(87-70(61-30-11-3-12-31-61)40-24-41-71(87)62-32-13-4-14-33-62)83-54-67(53-82(93)85(83)89)90-65-49-57-48-58(51-65)52-66(90)50-57/h1-47,53-58,65-66H,48-52H2.

What are the key properties of 15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 1202.14 g/mol, XLogP of 18.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-22,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 168836904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).