3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene

C56H49BN2O — CID 174128533

About 3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene

3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene (PubChem CID 174128533) has the molecular formula C56H49BN2O and a molecular weight of 776.83 g/mol. Its IUPAC name is 3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene.

Molecular Properties

• Compound Name: 3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene
• PubChem CID: 174128533
• Molecular Formula: C56H49BN2O
• Molecular Weight: 776.83 g/mol
• Exact Mass: 776.39
• IUPAC Name: 3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3B4c5cccc6c5N(c5ccccc5C6(C)C)c5cc6c(c(c54)-c4cc5c(cc43)oc3ccccc35)C(C)(C)c3ccccc3-6)ccc21
• InChI: InChI=1S/C56H49BN2O/c1-53(2)26-27-54(3,4)42-28-32(24-25-39(42)53)59-45-31-48-35(34-17-10-14-23-47(34)60-48)29-37(45)49-50-36(33-16-9-11-18-38(33)56(50,7)8)30-46-51(49)57(59)43-21-15-20-41-52(43)58(46)44-22-13-12-19-40(44)55(41,5)6/h9-25,28-31H,26-27H2,1-8H3
• InChIKey: CREHGJJADQGDPW-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.83
LogP ≤ 5	13.59
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 3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene?

The IUPAC name of 3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene (CID 174128533) is 3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene.

What is the SMILES notation for 3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene?

The canonical SMILES for 3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene is CC1(C)CCC(C)(C)c2cc(N3B4c5cccc6c5N(c5ccccc5C6(C)C)c5cc6c(c(c54)-c4cc5c(cc43)oc3ccccc35)C(C)(C)c3ccccc3-6)ccc21.

What is the InChIKey of 3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene?

The InChIKey is CREHGJJADQGDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49BN2O/c1-53(2)26-27-54(3,4)42-28-32(24-25-39(42)53)59-45-31-48-35(34-17-10-14-23-47(34)60-48)29-37(45)49-50-36(33-16-9-11-18-38(33)56(50,7)8)30-46-51(49)57(59)43-21-15-20-41-52(43)58(46)44-22-13-12-19-40(44)55(41,5)6/h9-25,28-31H,26-27H2,1-8H3.

What are the key properties of 3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene?

3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene has a molecular weight of 776.83 g/mol, XLogP of 13.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene is sourced from PubChem (CID 174128533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).