5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene

C65H49BN2 — CID 171761311

About 5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene

5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene (PubChem CID 171761311) has the molecular formula C65H49BN2 and a molecular weight of 868.93 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene.

Molecular Properties

• Compound Name: 5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene
• PubChem CID: 171761311
• Molecular Formula: C65H49BN2
• Molecular Weight: 868.93 g/mol
• Exact Mass: 868.40
• IUPAC Name: 5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene
• SMILES: Cc1cc2c3c(c1)c1c4ccccc4c(-c4c(C)cccc4C)cc1n3-c1cc(-c3ccccc3C)c(C)c3c1B2n1c2ccc(-c4ccccc4C)cc2c2cc(-c4ccccc4C)cc-3c21
• InChI: InChI=1S/C65H49BN2/c1-36-29-54-62-49-26-15-14-25-48(49)52(60-40(5)20-16-21-41(60)6)35-58(62)67-59-34-50(47-24-13-10-19-39(47)4)42(7)61-55-33-44(46-23-12-9-18-38(46)3)32-53-51-31-43(45-22-11-8-17-37(45)2)27-28-57(51)68(64(53)55)66(63(59)61)56(30-36)65(54)67/h8-35H,1-7H3
• InChIKey: QWNBPVQETQXTRG-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.93
LogP ≤ 5	15.82
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 5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene?

The IUPAC name of 5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene (CID 171761311) is 5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene.

What is the SMILES notation for 5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene?

The canonical SMILES for 5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene is Cc1cc2c3c(c1)c1c4ccccc4c(-c4c(C)cccc4C)cc1n3-c1cc(-c3ccccc3C)c(C)c3c1B2n1c2ccc(-c4ccccc4C)cc2c2cc(-c4ccccc4C)cc-3c21.

What is the InChIKey of 5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene?

The InChIKey is QWNBPVQETQXTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H49BN2/c1-36-29-54-62-49-26-15-14-25-48(49)52(60-40(5)20-16-21-41(60)6)35-58(62)67-59-34-50(47-24-13-10-19-39(47)4)42(7)61-55-33-44(46-23-12-9-18-38(46)3)32-53-51-31-43(45-22-11-8-17-37(45)2)27-28-57(51)68(64(53)55)66(63(59)61)56(30-36)65(54)67/h8-35H,1-7H3.

What are the key properties of 5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene?

5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene has a molecular weight of 868.93 g/mol, XLogP of 15.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethylphenyl)-15,32-dimethyl-23,28,33-tris(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.06,11.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31,33-heptadecaene is sourced from PubChem (CID 171761311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).