15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene

C66H51BN2 — CID 171751865

About 15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene

15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene (PubChem CID 171751865) has the molecular formula C66H51BN2 and a molecular weight of 882.96 g/mol. Its IUPAC name is 15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene.

Molecular Properties

• Compound Name: 15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene
• PubChem CID: 171751865
• Molecular Formula: C66H51BN2
• Molecular Weight: 882.96 g/mol
• Exact Mass: 882.41
• IUPAC Name: 15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)-n1c4c(cc(-c5c(C)cccc5C)cc4c4ccc5ccccc5c41)B3n1c3ccc(-c4c(C)cccc4C)cc3c3cc(-c4c(C)cccc4C)cc-2c31
• InChI: InChI=1S/C66H51BN2/c1-36-15-11-16-37(2)59(36)45-26-28-57-51(29-45)54-31-46(60-38(3)17-12-18-39(60)4)32-55-52-30-48(62-42(7)21-14-22-43(62)8)35-58-63(52)67(69(57)65(54)55)56-34-47(61-40(5)19-13-20-41(61)6)33-53-50-27-25-44-23-9-10-24-49(44)64(50)68(58)66(53)56/h9-35H,1-8H3
• InChIKey: DOCWIDFKWQPOBF-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.96
LogP ≤ 5	16.13
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 15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene?

The IUPAC name of 15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene (CID 171751865) is 15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene.

What is the SMILES notation for 15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene?

The canonical SMILES for 15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene is Cc1cccc(C)c1-c1cc2c3c(c1)-n1c4c(cc(-c5c(C)cccc5C)cc4c4ccc5ccccc5c41)B3n1c3ccc(-c4c(C)cccc4C)cc3c3cc(-c4c(C)cccc4C)cc-2c31.

What is the InChIKey of 15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene?

The InChIKey is DOCWIDFKWQPOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H51BN2/c1-36-15-11-16-37(2)59(36)45-26-28-57-51(29-45)54-31-46(60-38(3)17-12-18-39(60)4)32-55-52-30-48(62-42(7)21-14-22-43(62)8)35-58-63(52)67(69(57)65(54)55)56-34-47(61-40(5)19-13-20-41(61)6)33-53-50-27-25-44-23-9-10-24-49(44)64(50)68(58)66(53)56/h9-35H,1-8H3.

What are the key properties of 15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene?

15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene has a molecular weight of 882.96 g/mol, XLogP of 16.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,23,28,33-tetrakis(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene is sourced from PubChem (CID 171751865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).