7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene

C44H33BN2 — CID 153454544

About 7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene

7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene (PubChem CID 153454544) has the molecular formula C44H33BN2 and a molecular weight of 600.57 g/mol. Its IUPAC name is 7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene.

Molecular Properties

• Compound Name: 7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene
• PubChem CID: 153454544
• Molecular Formula: C44H33BN2
• Molecular Weight: 600.57 g/mol
• Exact Mass: 600.27
• IUPAC Name: 7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene
• SMILES: CC1(C)c2cc3ccccc3cc2N2c3cccc4c3B(c3cccc1c32)c1cccc2c1N4c1cc3ccccc3cc1C2(C)C
• InChI: InChI=1S/C44H33BN2/c1-43(2)30-16-9-18-34-41(30)46(38-24-28-14-7-5-12-26(28)22-32(38)43)36-20-11-21-37-40(36)45(34)35-19-10-17-31-42(35)47(37)39-25-29-15-8-6-13-27(29)23-33(39)44(31,3)4/h5-25H,1-4H3
• InChIKey: VIMZQFSCRBMEIC-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.57
LogP ≤ 5	9.35
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 7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene?

The IUPAC name of 7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene (CID 153454544) is 7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene.

What is the SMILES notation for 7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene?

The canonical SMILES for 7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene is CC1(C)c2cc3ccccc3cc2N2c3cccc4c3B(c3cccc1c32)c1cccc2c1N4c1cc3ccccc3cc1C2(C)C.

What is the InChIKey of 7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene?

The InChIKey is VIMZQFSCRBMEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33BN2/c1-43(2)30-16-9-18-34-41(30)46(38-24-28-14-7-5-12-26(28)22-32(38)43)36-20-11-21-37-40(36)45(34)35-19-10-17-31-42(35)47(37)39-25-29-15-8-6-13-27(29)23-33(39)44(31,3)4/h5-25H,1-4H3.

What are the key properties of 7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene?

7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene has a molecular weight of 600.57 g/mol, XLogP of 9.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene is sourced from PubChem (CID 153454544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).