23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

C64H61BN2 — CID 171751979

About 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 171751979) has the molecular formula C64H61BN2 and a molecular weight of 869.02 g/mol. Its IUPAC name is 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 171751979
• Molecular Formula: C64H61BN2
• Molecular Weight: 869.02 g/mol
• Exact Mass: 868.49
• IUPAC Name: 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: Cc1ccc(C)c(-c2cc3c4c(c2)-n2c5c(cc(-c6ccc7c(c6)C(C)(C)CCC7(C)C)cc5c5ccc6ccccc6c52)B4n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc-3c42)c1
• InChI: InChI=1S/C64H61BN2/c1-36-17-18-37(2)46(27-36)41-29-48-51-35-43(62(6,7)8)34-50-47-33-42(61(3,4)5)21-24-55(47)67(59(50)51)65-54-31-40(39-20-23-52-53(30-39)64(11,12)26-25-63(52,9)10)28-49-45-22-19-38-15-13-14-16-44(38)58(45)66(60(49)54)56(32-41)57(48)65/h13-24,27-35H,25-26H2,1-12H3
• InChIKey: HSSMTKZQOGAOCV-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.02
LogP ≤ 5	15.89
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 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 171751979) is 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 Cc1ccc(C)c(-c2cc3c4c(c2)-n2c5c(cc(-c6ccc7c(c6)C(C)(C)CCC7(C)C)cc5c5ccc6ccccc6c52)B4n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc-3c42)c1.

What is the InChIKey of 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 HSSMTKZQOGAOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H61BN2/c1-36-17-18-37(2)46(27-36)41-29-48-51-35-43(62(6,7)8)34-50-47-33-42(61(3,4)5)21-24-55(47)67(59(50)51)65-54-31-40(39-20-23-52-53(30-39)64(11,12)26-25-63(52,9)10)28-49-45-22-19-38-15-13-14-16-44(38)58(45)66(60(49)54)56(32-41)57(48)65/h13-24,27-35H,25-26H2,1-12H3.

What are the key properties of 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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?

23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 869.02 g/mol, XLogP of 15.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 171751979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).