26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene

C69H59BN2O2S — CID 174140850

About 26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene

26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene (PubChem CID 174140850) has the molecular formula C69H59BN2O2S and a molecular weight of 991.12 g/mol. Its IUPAC name is 26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene.

Molecular Properties

• Compound Name: 26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene
• PubChem CID: 174140850
• Molecular Formula: C69H59BN2O2S
• Molecular Weight: 991.12 g/mol
• Exact Mass: 990.44
• IUPAC Name: 26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene
• SMILES: CCCCc1ccc(N2B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4c3c(cc3c4C(C)(C)c4ccccc4-3)-c3cc4c(cc32)sc2ccccc24)Oc2ccccc2O5)c(-c2ccccc2)c1
• InChI: InChI=1S/C69H59BN2O2S/c1-8-9-19-41-28-31-55(46(34-41)42-20-11-10-12-21-42)72-56-40-63-48(45-23-14-18-27-62(45)75-63)36-47(56)50-37-49-44-22-13-15-24-51(44)69(6,7)64(49)66-65(50)70(72)54-38-60-61(74-59-26-17-16-25-58(59)73-60)39-57(54)71(66)43-29-30-52-53(35-43)68(4,5)33-32-67(52,2)3/h10-18,20-31,34-40H,8-9,19,32-33H2,1-7H3
• InChIKey: ASZWHWSLOUYHNM-UHFFFAOYSA-N
• XLogP: 18.33
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.12
LogP ≤ 5	18.33
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-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene?

The IUPAC name of 26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene (CID 174140850) is 26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene.

What is the SMILES notation for 26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene?

The canonical SMILES for 26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene is CCCCc1ccc(N2B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4c3c(cc3c4C(C)(C)c4ccccc4-3)-c3cc4c(cc32)sc2ccccc24)Oc2ccccc2O5)c(-c2ccccc2)c1.

What is the InChIKey of 26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene?

The InChIKey is ASZWHWSLOUYHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H59BN2O2S/c1-8-9-19-41-28-31-55(46(34-41)42-20-11-10-12-21-42)72-56-40-63-48(45-23-14-18-27-62(45)75-63)36-47(56)50-37-49-44-22-13-15-24-51(44)69(6,7)64(49)66-65(50)70(72)54-38-60-61(74-59-26-17-16-25-58(59)73-60)39-57(54)71(66)43-29-30-52-53(35-43)68(4,5)33-32-67(52,2)3/h10-18,20-31,34-40H,8-9,19,32-33H2,1-7H3.

What are the key properties of 26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene?

26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene has a molecular weight of 991.12 g/mol, XLogP of 18.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene is sourced from PubChem (CID 174140850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).