6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene

C67H47BN2 — CID 177088942

About 6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene

6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene (PubChem CID 177088942) has the molecular formula C67H47BN2 and a molecular weight of 890.94 g/mol. Its IUPAC name is 6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene.

Molecular Properties

• Compound Name: 6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene
• PubChem CID: 177088942
• Molecular Formula: C67H47BN2
• Molecular Weight: 890.94 g/mol
• Exact Mass: 890.38
• IUPAC Name: 6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene
• SMILES: Cc1cccc(C)c1-c1ccc2c(c1)c1cc(-c3c(C)cccc3C)cc3c1n2B1c2c(cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c(C)c2-3)-n2c3cccc4ccc5ccc1c2c5c43
• InChI: InChI=1S/C67H47BN2/c1-38-15-12-16-39(2)60(38)47-28-30-57-53(34-47)54-35-51(61-40(3)17-13-18-41(61)4)36-55-62-42(5)52(50-32-48(43-19-8-6-9-20-43)31-49(33-50)44-21-10-7-11-22-44)37-59-65(62)68(70(57)66(54)55)56-29-27-46-26-25-45-23-14-24-58-63(45)64(46)67(56)69(58)59/h6-37H,1-5H3
• InChIKey: CVUVUQVHBAWWPV-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.94
LogP ≤ 5	16.31
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 6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene?

The IUPAC name of 6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene (CID 177088942) is 6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene.

What is the SMILES notation for 6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene?

The canonical SMILES for 6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene is Cc1cccc(C)c1-c1ccc2c(c1)c1cc(-c3c(C)cccc3C)cc3c1n2B1c2c(cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c(C)c2-3)-n2c3cccc4ccc5ccc1c2c5c43.

What is the InChIKey of 6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene?

The InChIKey is CVUVUQVHBAWWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47BN2/c1-38-15-12-16-39(2)60(38)47-28-30-57-53(34-47)54-35-51(61-40(3)17-13-18-41(61)4)36-55-62-42(5)52(50-32-48(43-19-8-6-9-20-43)31-49(33-50)44-21-10-7-11-22-44)37-59-65(62)68(70(57)66(54)55)56-29-27-46-26-25-45-23-14-24-58-63(45)64(46)67(56)69(58)59/h6-37H,1-5H3.

What are the key properties of 6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene?

6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene has a molecular weight of 890.94 g/mol, XLogP of 16.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(2,6-dimethylphenyl)-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene is sourced from PubChem (CID 177088942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).