19-tert-butyl-24,24-dimethyl-4-oxa-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

C41H31BN2O — CID 174125806

About 19-tert-butyl-24,24-dimethyl-4-oxa-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

19-tert-butyl-24,24-dimethyl-4-oxa-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 174125806) has the molecular formula C41H31BN2O and a molecular weight of 578.52 g/mol. Its IUPAC name is 19-tert-butyl-24,24-dimethyl-4-oxa-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: 19-tert-butyl-24,24-dimethyl-4-oxa-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: 174125806
• Molecular Formula: C41H31BN2O
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.25
• IUPAC Name: 19-tert-butyl-24,24-dimethyl-4-oxa-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: CC(C)(C)c1cc2c3c(c1)-n1c4c(c5cccc(c51)B3n1c3oc5ccccc5c3c3cccc-2c31)-c1ccccc1C4(C)C
• InChI: InChI=1S/C41H31BN2O/c1-40(2,3)22-20-28-23-14-10-15-27-34-25-13-7-9-19-32(25)45-39(34)44(36(23)27)42-30-18-11-16-26-33-24-12-6-8-17-29(24)41(4,5)38(33)43(37(26)30)31(21-22)35(28)42/h6-21H,1-5H3
• InChIKey: VOQXPWUHCCMMIS-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-tert-butyl-24,24-dimethyl-4-oxa-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 19-tert-butyl-24,24-dimethyl-4-oxa-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 174125806) is 19-tert-butyl-24,24-dimethyl-4-oxa-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 19-tert-butyl-24,24-dimethyl-4-oxa-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 19-tert-butyl-24,24-dimethyl-4-oxa-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 CC(C)(C)c1cc2c3c(c1)-n1c4c(c5cccc(c51)B3n1c3oc5ccccc5c3c3cccc-2c31)-c1ccccc1C4(C)C.

What is the InChIKey of 19-tert-butyl-24,24-dimethyl-4-oxa-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 VOQXPWUHCCMMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31BN2O/c1-40(2,3)22-20-28-23-14-10-15-27-34-25-13-7-9-19-32(25)45-39(34)44(36(23)27)42-30-18-11-16-26-33-24-12-6-8-17-29(24)41(4,5)38(33)43(37(26)30)31(21-22)35(28)42/h6-21H,1-5H3.

What are the key properties of 19-tert-butyl-24,24-dimethyl-4-oxa-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?

19-tert-butyl-24,24-dimethyl-4-oxa-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 578.52 g/mol, XLogP of 9.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-24,24-dimethyl-4-oxa-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 174125806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).