41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene

C68H69BN2O2 — CID 174131435

About 41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene

41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene (PubChem CID 174131435) has the molecular formula C68H69BN2O2 and a molecular weight of 957.12 g/mol. Its IUPAC name is 41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene.

Molecular Properties

• Compound Name: 41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene
• PubChem CID: 174131435
• Molecular Formula: C68H69BN2O2
• Molecular Weight: 957.12 g/mol
• Exact Mass: 956.55
• IUPAC Name: 41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(oc5ccccc54)c4c3B(c3oc5cc6c(cc5c31)C(C)(C)CCC6(C)C)N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-4)-c1ccccc1C3(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C68H69BN2O2/c1-38-31-49-51(66(9,10)29-27-64(49,5)6)36-53(38)70-55-34-44-42-20-16-18-22-56(42)72-61(44)58-45-32-43-41-19-15-17-21-47(41)68(13,14)48(43)35-54(45)71(40-25-23-39(24-26-40)63(2,3)4)69(59(55)58)62-60(70)46-33-50-52(37-57(46)73-62)67(11,12)30-28-65(50,7)8/h15-26,31-37H,27-30H2,1-14H3
• InChIKey: AIJSBCKCHPFKOQ-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.12
LogP ≤ 5	17.65
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 41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene?

The IUPAC name of 41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene (CID 174131435) is 41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene.

What is the SMILES notation for 41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene?

The canonical SMILES for 41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene is Cc1cc2c(cc1N1c3cc4c(oc5ccccc54)c4c3B(c3oc5cc6c(cc5c31)C(C)(C)CCC6(C)C)N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-4)-c1ccccc1C3(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene?

The InChIKey is AIJSBCKCHPFKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H69BN2O2/c1-38-31-49-51(66(9,10)29-27-64(49,5)6)36-53(38)70-55-34-44-42-20-16-18-22-56(42)72-61(44)58-45-32-43-41-19-15-17-21-47(41)68(13,14)48(43)35-54(45)71(40-25-23-39(24-26-40)63(2,3)4)69(59(55)58)62-60(70)46-33-50-52(37-57(46)73-62)67(11,12)30-28-65(50,7)8/h15-26,31-37H,27-30H2,1-14H3.

What are the key properties of 41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene?

41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene has a molecular weight of 957.12 g/mol, XLogP of 17.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 41-(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,25-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene is sourced from PubChem (CID 174131435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).