7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene

C59H65BN2 — CID 166006498

About 7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene

7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene (PubChem CID 166006498) has the molecular formula C59H65BN2 and a molecular weight of 812.99 g/mol. Its IUPAC name is 7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene.

Molecular Properties

• Compound Name: 7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene
• PubChem CID: 166006498
• Molecular Formula: C59H65BN2
• Molecular Weight: 812.99 g/mol
• Exact Mass: 812.52
• IUPAC Name: 7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cc4c(cc1B3c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)ccc5n-2c13)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n4c21
• InChI: InChI=1S/C59H65BN2/c1-54(2,3)32-18-20-47-37(22-32)40-24-34(56(7,8)9)25-41-39-30-45-43(31-49(39)61(47)52(40)41)59(16,17)44-27-36(58(13,14)15)29-50-51(44)60(45)46-28-35(57(10,11)12)26-42-38-23-33(55(4,5)6)19-21-48(38)62(50)53(42)46/h18-31H,1-17H3
• InChIKey: WIJHSDCYZLVMBQ-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 9.34 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.99
LogP ≤ 5	13.89
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 7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene?

The IUPAC name of 7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene (CID 166006498) is 7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene.

What is the SMILES notation for 7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene?

The canonical SMILES for 7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene is CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cc4c(cc1B3c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)ccc5n-2c13)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n4c21.

What is the InChIKey of 7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene?

The InChIKey is WIJHSDCYZLVMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65BN2/c1-54(2,3)32-18-20-47-37(22-32)40-24-34(56(7,8)9)25-41-39-30-45-43(31-49(39)61(47)52(40)41)59(16,17)44-27-36(58(13,14)15)29-50-51(44)60(45)46-28-35(57(10,11)12)26-42-38-23-33(55(4,5)6)19-21-48(38)62(50)53(42)46/h18-31H,1-17H3.

What are the key properties of 7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene?

7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene has a molecular weight of 812.99 g/mol, XLogP of 13.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene is sourced from PubChem (CID 166006498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).