19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene

C48H39BN2 — CID 174077162

About 19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene

19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene (PubChem CID 174077162) has the molecular formula C48H39BN2 and a molecular weight of 654.67 g/mol. Its IUPAC name is 19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene.

Molecular Properties

• Compound Name: 19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene
• PubChem CID: 174077162
• Molecular Formula: C48H39BN2
• Molecular Weight: 654.67 g/mol
• Exact Mass: 654.32
• IUPAC Name: 19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene
• SMILES: Cc1cccc(C)c1C1=CC2c3cccc4c5c(n(c34)B3c4cccc6c7c(n(c46)C(=C1)C32)C(C)(C)c1ccccc1-7)-c1ccccc1C5(C)C
• InChI: InChI=1S/C48H39BN2/c1-26-14-11-15-27(2)39(26)28-24-34-29-18-12-20-33-41-45(31-17-8-10-22-36(31)47(41,3)4)51(43(29)33)49-37-23-13-19-32-40-30-16-7-9-21-35(30)48(5,6)46(40)50(44(32)37)38(25-28)42(34)49/h7-25,34,42H,1-6H3
• InChIKey: DBCPQAWETTVHCX-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.67
LogP ≤ 5	10.99
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 19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene?

The IUPAC name of 19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene (CID 174077162) is 19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene.

What is the SMILES notation for 19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene?

The canonical SMILES for 19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene is Cc1cccc(C)c1C1=CC2c3cccc4c5c(n(c34)B3c4cccc6c7c(n(c46)C(=C1)C32)C(C)(C)c1ccccc1-7)-c1ccccc1C5(C)C.

What is the InChIKey of 19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene?

The InChIKey is DBCPQAWETTVHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39BN2/c1-26-14-11-15-27(2)39(26)28-24-34-29-18-12-20-33-41-45(31-17-8-10-22-36(31)47(41,3)4)51(43(29)33)49-37-23-13-19-32-40-30-16-7-9-21-35(30)48(5,6)46(40)50(44(32)37)38(25-28)42(34)49/h7-25,34,42H,1-6H3.

What are the key properties of 19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene?

19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene has a molecular weight of 654.67 g/mol, XLogP of 10.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2,6-dimethylphenyl)-10,10,24,24-tetramethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,18,20,23(31),25,27,29,32,34,36(38)-hexadecaene is sourced from PubChem (CID 174077162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).