20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene

C68H61BN2 — CID 170670111

About 20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene

20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene (PubChem CID 170670111) has the molecular formula C68H61BN2 and a molecular weight of 917.06 g/mol. Its IUPAC name is 20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene.

Molecular Properties

• Compound Name: 20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene
• PubChem CID: 170670111
• Molecular Formula: C68H61BN2
• Molecular Weight: 917.06 g/mol
• Exact Mass: 916.49
• IUPAC Name: 20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c2c3c4ccccc4cc4c3n(c2c1)-c1cc(-c2ccc3cc5ccccc5cc3c2)cc2c1B4c1cc3ccccc3c3c4c(C(C)(C)C)cc(C(C)(C)C)cc4n-2c13
• InChI: InChI=1S/C68H61BN2/c1-65(2,3)46-34-50(67(7,8)9)60-54(36-46)70-56-32-45(41-26-25-40-27-38-19-13-14-20-39(38)28-44(40)29-41)33-57-62(56)69(52-30-42-21-15-17-23-48(42)58(60)63(52)70)53-31-43-22-16-18-24-49(43)59-61-51(68(10,11)12)35-47(66(4,5)6)37-55(61)71(57)64(53)59/h13-37H,1-12H3
• InChIKey: CBBDTHIQOHPEPY-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.06
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene?

The IUPAC name of 20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene (CID 170670111) is 20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene.

What is the SMILES notation for 20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene?

The canonical SMILES for 20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene is CC(C)(C)c1cc(C(C)(C)C)c2c3c4ccccc4cc4c3n(c2c1)-c1cc(-c2ccc3cc5ccccc5cc3c2)cc2c1B4c1cc3ccccc3c3c4c(C(C)(C)C)cc(C(C)(C)C)cc4n-2c13.

What is the InChIKey of 20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene?

The InChIKey is CBBDTHIQOHPEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61BN2/c1-65(2,3)46-34-50(67(7,8)9)60-54(36-46)70-56-32-45(41-26-25-40-27-38-19-13-14-20-39(38)28-44(40)29-41)33-57-62(56)69(52-30-42-21-15-17-23-48(42)58(60)63(52)70)53-31-43-22-16-18-24-49(43)59-61-51(68(10,11)12)35-47(66(4,5)6)37-55(61)71(57)64(53)59/h13-37H,1-12H3.

What are the key properties of 20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene?

20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene has a molecular weight of 917.06 g/mol, XLogP of 16.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-anthracen-2-yl-12,14,26,28-tetratert-butyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22(39),24,26,28,30(40),31,33,35,37-nonadecaene is sourced from PubChem (CID 170670111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).