6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene

C69H63BN2 — CID 174130844

About 6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene

6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene (PubChem CID 174130844) has the molecular formula C69H63BN2 and a molecular weight of 931.09 g/mol. Its IUPAC name is 6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene.

Molecular Properties

• Compound Name: 6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene
• PubChem CID: 174130844
• Molecular Formula: C69H63BN2
• Molecular Weight: 931.09 g/mol
• Exact Mass: 930.51
• IUPAC Name: 6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)N1c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3n1c3ccc(C45CCCC(CCC4)C5)cc3c3cc(C45CCCC(CCC4)C5)cc-2c31
• InChI: InChI=1S/C69H63BN2/c1-44-17-11-18-45(2)63(44)48-37-54-56-41-52(68-35-15-21-47(43-68)22-16-36-68)40-55-53-39-51(67-33-13-19-46(42-67)20-14-34-67)31-32-60(53)72(65(55)56)70-59-29-12-28-58-66(59)71(62(38-48)64(54)70)61-30-10-9-27-57(61)69(58,49-23-5-3-6-24-49)50-25-7-4-8-26-50/h3-12,17-18,23-32,37-41,46-47H,13-16,19-22,33-36,42-43H2,1-2H3
• InChIKey: WLAWGYLHNHHPAN-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.09
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene?

The IUPAC name of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene (CID 174130844) is 6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene.

What is the SMILES notation for 6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene?

The canonical SMILES for 6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene is Cc1cccc(C)c1-c1cc2c3c(c1)N1c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3n1c3ccc(C45CCCC(CCC4)C5)cc3c3cc(C45CCCC(CCC4)C5)cc-2c31.

What is the InChIKey of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene?

The InChIKey is WLAWGYLHNHHPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H63BN2/c1-44-17-11-18-45(2)63(44)48-37-54-56-41-52(68-35-15-21-47(43-68)22-16-36-68)40-55-53-39-51(67-33-13-19-46(42-67)20-14-34-67)31-32-60(53)72(65(55)56)70-59-29-12-28-58-66(59)71(62(38-48)64(54)70)61-30-10-9-27-57(61)69(58,49-23-5-3-6-24-49)50-25-7-4-8-26-50/h3-12,17-18,23-32,37-41,46-47H,13-16,19-22,33-36,42-43H2,1-2H3.

What are the key properties of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene?

6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene has a molecular weight of 931.09 g/mol, XLogP of 16.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene is sourced from PubChem (CID 174130844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).