26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene

C70H61BN2O2S — CID 174129366

About 26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene

26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene (PubChem CID 174129366) has the molecular formula C70H61BN2O2S and a molecular weight of 1005.15 g/mol. Its IUPAC name is 26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene.

Molecular Properties

• Compound Name: 26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene
• PubChem CID: 174129366
• Molecular Formula: C70H61BN2O2S
• Molecular Weight: 1005.15 g/mol
• Exact Mass: 1004.45
• IUPAC Name: 26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1c(sc6ccccc61)c5-c1c(ccc5c1C(C)(C)c1ccccc1-5)N3c1ccc(C(C)(C)C)cc1-c1ccccc1)Oc1ccccc1O4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C70H61BN2O2S/c1-40-34-49-50(69(7,8)33-32-68(49,5)6)37-54(40)72-55-39-60-59(74-57-25-17-18-26-58(57)75-60)38-51(55)71-65-56(72)36-47-44-23-15-19-27-61(44)76-66(47)63(65)62-53(31-29-45-43-22-14-16-24-48(43)70(9,10)64(45)62)73(71)52-30-28-42(67(2,3)4)35-46(52)41-20-12-11-13-21-41/h11-31,34-39H,32-33H2,1-10H3
• InChIKey: GZYQQRDUQCEBFC-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.15
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene?

The IUPAC name of 26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene (CID 174129366) is 26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene.

What is the SMILES notation for 26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene?

The canonical SMILES for 26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1c(sc6ccccc61)c5-c1c(ccc5c1C(C)(C)c1ccccc1-5)N3c1ccc(C(C)(C)C)cc1-c1ccccc1)Oc1ccccc1O4)C(C)(C)CCC2(C)C.

What is the InChIKey of 26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene?

The InChIKey is GZYQQRDUQCEBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H61BN2O2S/c1-40-34-49-50(69(7,8)33-32-68(49,5)6)37-54(40)72-55-39-60-59(74-57-25-17-18-26-58(57)75-60)38-51(55)71-65-56(72)36-47-44-23-15-19-27-61(44)76-66(47)63(65)62-53(31-29-45-43-22-14-16-24-48(43)70(9,10)64(45)62)73(71)52-30-28-42(67(2,3)4)35-46(52)41-20-12-11-13-21-41/h11-31,34-39H,32-33H2,1-10H3.

What are the key properties of 26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene?

26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene has a molecular weight of 1005.15 g/mol, XLogP of 18.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-10-thia-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene is sourced from PubChem (CID 174129366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).