15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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

C60H55BN2O2S — CID 174131601

About 15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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

15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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 174131601) has the molecular formula C60H55BN2O2S and a molecular weight of 878.99 g/mol. Its IUPAC name is 15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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: 15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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: 174131601
• Molecular Formula: C60H55BN2O2S
• Molecular Weight: 878.99 g/mol
• Exact Mass: 878.41
• IUPAC Name: 15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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: CC(C)(C)c1ccc(N2B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc5c(oc7ccccc75)c(c43)-c3cc4c(cc32)oc2ccccc24)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C60H55BN2O2S/c1-57(2,3)34-19-23-36(24-20-34)62-47-31-41-39-16-12-14-18-49(39)65-55(41)52-42-29-40-38-15-11-13-17-48(38)64-50(40)33-46(42)63(37-25-21-35(22-26-37)58(4,5)6)61(53(47)52)56-54(62)43-30-44-45(32-51(43)66-56)60(9,10)28-27-59(44,7)8/h11-26,29-33H,27-28H2,1-10H3
• InChIKey: WJHNPDCCYNALJU-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.99
LogP ≤ 5	16.35
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 15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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 15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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 174131601) is 15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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 15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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 15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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 CC(C)(C)c1ccc(N2B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc5c(oc7ccccc75)c(c43)-c3cc4c(cc32)oc2ccccc24)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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 WJHNPDCCYNALJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BN2O2S/c1-57(2,3)34-19-23-36(24-20-34)62-47-31-41-39-16-12-14-18-49(39)65-55(41)52-42-29-40-38-15-11-13-17-48(38)64-50(40)33-46(42)63(37-25-21-35(22-26-37)58(4,5)6)61(53(47)52)56-54(62)43-30-44-45(32-51(43)66-56)60(9,10)28-27-59(44,7)8/h11-26,29-33H,27-28H2,1-10H3.

What are the key properties of 15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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?

15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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 878.99 g/mol, XLogP of 16.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-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 174131601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).