20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene

C53H43BN2O2 — CID 174016042

About 20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene

20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene (PubChem CID 174016042) has the molecular formula C53H43BN2O2 and a molecular weight of 750.75 g/mol. Its IUPAC name is 20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene.

Molecular Properties

• Compound Name: 20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene
• PubChem CID: 174016042
• Molecular Formula: C53H43BN2O2
• Molecular Weight: 750.75 g/mol
• Exact Mass: 750.34
• IUPAC Name: 20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3B4c5cccc6c5N(c5ccccc5C6(C)C)c5cc6c(oc7ccccc76)c(c54)-c4ccc5oc6ccccc6c5c43)ccc21
• InChI: InChI=1S/C53H43BN2O2/c1-51(2)26-27-52(3,4)38-28-30(22-24-35(38)51)56-48-33(23-25-44-45(48)32-15-8-12-21-43(32)57-44)46-47-41(29-34-31-14-7-11-20-42(31)58-50(34)46)55-40-19-10-9-16-36(40)53(5,6)37-17-13-18-39(49(37)55)54(47)56/h7-25,28-29H,26-27H2,1-6H3
• InChIKey: WPNFALKDTBKNCY-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.75
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene?

The IUPAC name of 20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene (CID 174016042) is 20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene.

What is the SMILES notation for 20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene?

The canonical SMILES for 20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene is CC1(C)CCC(C)(C)c2cc(N3B4c5cccc6c5N(c5ccccc5C6(C)C)c5cc6c(oc7ccccc76)c(c54)-c4ccc5oc6ccccc6c5c43)ccc21.

What is the InChIKey of 20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene?

The InChIKey is WPNFALKDTBKNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43BN2O2/c1-51(2)26-27-52(3,4)38-28-30(22-24-35(38)51)56-48-33(23-25-44-45(48)32-15-8-12-21-43(32)57-44)46-47-41(29-34-31-14-7-11-20-42(31)58-50(34)46)55-40-19-10-9-16-36(40)53(5,6)37-17-13-18-39(49(37)55)54(47)56/h7-25,28-29H,26-27H2,1-6H3.

What are the key properties of 20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene?

20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene has a molecular weight of 750.75 g/mol, XLogP of 13.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-dimethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene is sourced from PubChem (CID 174016042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).