41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene

C69H65BN2OS — CID 174131480

About 41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene

41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene (PubChem CID 174131480) has the molecular formula C69H65BN2OS and a molecular weight of 981.17 g/mol. Its IUPAC name is 41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene.

Molecular Properties

• Compound Name: 41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene
• PubChem CID: 174131480
• Molecular Formula: C69H65BN2OS
• Molecular Weight: 981.17 g/mol
• Exact Mass: 980.49
• IUPAC Name: 41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C69H65BN2OS/c1-65(2,3)41-26-29-43(30-27-41)72-57-38-53-47(44-22-16-18-24-52(44)69(53,11)12)35-48(57)49-36-50-45-23-17-19-25-58(45)73-63(50)62-60(49)70(72)64-61(51-37-54-55(39-59(51)74-64)68(9,10)33-32-67(54,7)8)71(62)56-31-28-42(66(4,5)6)34-46(56)40-20-14-13-15-21-40/h13-31,34-39H,32-33H2,1-12H3
• InChIKey: MBEJDZLJJVXBRD-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.17
LogP ≤ 5	18.43
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)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene?

The IUPAC name of 41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene (CID 174131480) is 41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene.

What is the SMILES notation for 41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene?

The canonical SMILES for 41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene is CC(C)(C)c1ccc(N2B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene?

The InChIKey is MBEJDZLJJVXBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H65BN2OS/c1-65(2,3)41-26-29-43(30-27-41)72-57-38-53-47(44-22-16-18-24-52(44)69(53,11)12)35-48(57)49-36-50-45-23-17-19-25-58(45)73-63(50)62-60(49)70(72)64-61(51-37-54-55(39-59(51)74-64)68(9,10)33-32-67(54,7)8)71(62)56-31-28-42(66(4,5)6)34-46(56)40-20-14-13-15-21-40/h13-31,34-39H,32-33H2,1-12H3.

What are the key properties of 41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene?

41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene has a molecular weight of 981.17 g/mol, XLogP of 18.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene is sourced from PubChem (CID 174131480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).