4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene

C47H35BN2 — CID 174125800

About 4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene

4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene (PubChem CID 174125800) has the molecular formula C47H35BN2 and a molecular weight of 638.62 g/mol. Its IUPAC name is 4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene.

Molecular Properties

• Compound Name: 4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
• PubChem CID: 174125800
• Molecular Formula: C47H35BN2
• Molecular Weight: 638.62 g/mol
• Exact Mass: 638.29
• IUPAC Name: 4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
• SMILES: Cc1ccccc1-c1cc2c3c(c1)-n1c4c(c5cccc(c51)B3n1c3c(c5cccc-2c51)-c1ccccc1C3(C)C)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/C47H35BN2/c1-26-14-6-7-15-28(26)27-24-34-29-18-12-19-32-39-30-16-8-10-21-35(30)47(4,5)45(39)50(42(29)32)48-37-23-13-20-33-40-44(49(43(33)37)38(25-27)41(34)48)31-17-9-11-22-36(31)46(40,2)3/h6-25H,1-5H3
• InChIKey: NAJALWZZISJYGM-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	10.12
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 4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene?

The IUPAC name of 4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene (CID 174125800) is 4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene.

What is the SMILES notation for 4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene?

The canonical SMILES for 4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene is Cc1ccccc1-c1cc2c3c(c1)-n1c4c(c5cccc(c51)B3n1c3c(c5cccc-2c51)-c1ccccc1C3(C)C)C(C)(C)c1ccccc1-4.

What is the InChIKey of 4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene?

The InChIKey is NAJALWZZISJYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35BN2/c1-26-14-6-7-15-28(26)27-24-34-29-18-12-19-32-39-30-16-8-10-21-35(30)47(4,5)45(39)50(42(29)32)48-37-23-13-20-33-40-44(49(43(33)37)38(25-27)41(34)48)31-17-9-11-22-36(31)46(40,2)3/h6-25H,1-5H3.

What are the key properties of 4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene?

4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene has a molecular weight of 638.62 g/mol, XLogP of 10.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,30,30-tetramethyl-19-(2-methylphenyl)-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene is sourced from PubChem (CID 174125800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).