4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene

C41H31BN2 — CID 174014898

About 4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene

4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene (PubChem CID 174014898) has the molecular formula C41H31BN2 and a molecular weight of 562.53 g/mol. Its IUPAC name is 4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene.

Molecular Properties

• Compound Name: 4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
• PubChem CID: 174014898
• Molecular Formula: C41H31BN2
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.26
• IUPAC Name: 4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3n1c3c(c5cccc-2c51)-c1ccccc1C3(C)C)-c1ccccc1C4(C)C
• InChI: InChI=1S/C41H31BN2/c1-22-20-28-23-14-10-15-26-34-25-13-7-9-18-30(25)41(4,5)39(34)44(36(23)26)42-31-19-11-16-27-33-24-12-6-8-17-29(24)40(2,3)38(33)43(37(27)31)32(21-22)35(28)42/h6-21H,1-5H3
• InChIKey: DHDOVAJEWGUQCE-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	8.45
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 4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene?

The IUPAC name of 4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene (CID 174014898) is 4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene.

What is the SMILES notation for 4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene?

The canonical SMILES for 4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene is Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3n1c3c(c5cccc-2c51)-c1ccccc1C3(C)C)-c1ccccc1C4(C)C.

What is the InChIKey of 4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene?

The InChIKey is DHDOVAJEWGUQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31BN2/c1-22-20-28-23-14-10-15-26-34-25-13-7-9-18-30(25)41(4,5)39(34)44(36(23)26)42-31-19-11-16-27-33-24-12-6-8-17-29(24)40(2,3)38(33)43(37(27)31)32(21-22)35(28)42/h6-21H,1-5H3.

What are the key properties of 4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene?

4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene has a molecular weight of 562.53 g/mol, XLogP of 8.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene is sourced from PubChem (CID 174014898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).