4,4-dimethyl-19-phenyl-30-oxa-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

C43H27BN2O — CID 174125802

About 4,4-dimethyl-19-phenyl-30-oxa-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-dimethyl-19-phenyl-30-oxa-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 174125802) has the molecular formula C43H27BN2O and a molecular weight of 598.51 g/mol. Its IUPAC name is 4,4-dimethyl-19-phenyl-30-oxa-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-dimethyl-19-phenyl-30-oxa-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: 174125802
• Molecular Formula: C43H27BN2O
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.22
• IUPAC Name: 4,4-dimethyl-19-phenyl-30-oxa-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: CC1(C)c2ccccc2-c2c1n1c3c(cccc23)-c2cc(-c3ccccc3)cc3c2B1c1cccc2c4oc5ccccc5c4n-3c12
• InChI: InChI=1S/C43H27BN2O/c1-43(2)32-19-8-6-14-27(32)36-29-17-10-16-26-31-22-25(24-12-4-3-5-13-24)23-34-37(31)44(46(38(26)29)42(36)43)33-20-11-18-30-39(33)45(34)40-28-15-7-9-21-35(28)47-41(30)40/h3-23H,1-2H3
• InChIKey: BEUHHMGHSNVXAB-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	9.41
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 4,4-dimethyl-19-phenyl-30-oxa-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-dimethyl-19-phenyl-30-oxa-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 174125802) is 4,4-dimethyl-19-phenyl-30-oxa-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-dimethyl-19-phenyl-30-oxa-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-dimethyl-19-phenyl-30-oxa-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 CC1(C)c2ccccc2-c2c1n1c3c(cccc23)-c2cc(-c3ccccc3)cc3c2B1c1cccc2c4oc5ccccc5c4n-3c12.

What is the InChIKey of 4,4-dimethyl-19-phenyl-30-oxa-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 BEUHHMGHSNVXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BN2O/c1-43(2)32-19-8-6-14-27(32)36-29-17-10-16-26-31-22-25(24-12-4-3-5-13-24)23-34-37(31)44(46(38(26)29)42(36)43)33-20-11-18-30-39(33)45(34)40-28-15-7-9-21-35(28)47-41(30)40/h3-23H,1-2H3.

What are the key properties of 4,4-dimethyl-19-phenyl-30-oxa-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-dimethyl-19-phenyl-30-oxa-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 598.51 g/mol, XLogP of 9.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-19-phenyl-30-oxa-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 174125802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).