7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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

C56H59BN2 — CID 166006456

About 7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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

7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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 166006456) has the molecular formula C56H59BN2 and a molecular weight of 770.91 g/mol. Its IUPAC name is 7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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: 7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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: 166006456
• Molecular Formula: C56H59BN2
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.48
• IUPAC Name: 7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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: Cc1cc2c3c(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/C56H59BN2/c1-30-20-42-49-48(21-30)59-46-19-17-32(53(5,6)7)23-36(46)40-26-34(55(11,12)13)27-44(51(40)59)57(49)43-28-37-39-25-33(54(8,9)10)24-38-35-22-31(52(2,3)4)16-18-45(35)58(50(38)39)47(37)29-41(43)56(42,14)15/h16-29H,1-15H3
• InChIKey: SZFDCCFVKFOAIV-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 9.34 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	12.90
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 7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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 7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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 166006456) is 7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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 7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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 7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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 Cc1cc2c3c(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 7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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 SZFDCCFVKFOAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59BN2/c1-30-20-42-49-48(21-30)59-46-19-17-32(53(5,6)7)23-36(46)40-26-34(55(11,12)13)27-44(51(40)59)57(49)43-28-37-39-25-33(54(8,9)10)24-38-35-22-31(52(2,3)4)16-18-45(35)58(50(38)39)47(37)29-41(43)56(42,14)15/h16-29H,1-15H3.

What are the key properties of 7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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?

7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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 770.91 g/mol, XLogP of 12.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12,30,35-tetratert-butyl-20,20,23-trimethyl-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 166006456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).