42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene

C70H75BN2O2 — CID 174142554

About 42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene

42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene (PubChem CID 174142554) has the molecular formula C70H75BN2O2 and a molecular weight of 987.19 g/mol. Its IUPAC name is 42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene.

Molecular Properties

• Compound Name: 42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene
• PubChem CID: 174142554
• Molecular Formula: C70H75BN2O2
• Molecular Weight: 987.19 g/mol
• Exact Mass: 986.59
• IUPAC Name: 42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene
• SMILES: CCCCc1ccc(N2B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)oc2cc3c(cc24)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C70H75BN2O2/c1-14-15-18-41-21-23-42(24-22-41)73-57-40-61-46(47-36-52-55(39-60(47)74-61)70(12,13)32-29-67(52,6)7)34-45(57)48-35-49-44-19-16-17-20-59(44)75-64(49)63-62(48)71(73)56-37-53-54(69(10,11)31-30-68(53,8)9)38-58(56)72(63)43-25-26-50-51(33-43)66(4,5)28-27-65(50,2)3/h16-17,19-26,33-40H,14-15,18,27-32H2,1-13H3
• InChIKey: RGJYNKFKHHSKFI-UHFFFAOYSA-N
• XLogP: 18.58
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.19
LogP ≤ 5	18.58
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 42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene?

The IUPAC name of 42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene (CID 174142554) is 42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene.

What is the SMILES notation for 42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene?

The canonical SMILES for 42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene is CCCCc1ccc(N2B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)oc2cc3c(cc24)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene?

The InChIKey is RGJYNKFKHHSKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H75BN2O2/c1-14-15-18-41-21-23-42(24-22-41)73-57-40-61-46(47-36-52-55(39-60(47)74-61)70(12,13)32-29-67(52,6)7)34-45(57)48-35-49-44-19-16-17-20-59(44)75-64(49)63-62(48)71(73)56-37-53-54(69(10,11)31-30-68(53,8)9)38-58(56)72(63)43-25-26-50-51(33-43)66(4,5)28-27-65(50,2)3/h16-17,19-26,33-40H,14-15,18,27-32H2,1-13H3.

What are the key properties of 42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene?

42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene has a molecular weight of 987.19 g/mol, XLogP of 18.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene is sourced from PubChem (CID 174142554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).