27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene

C69H57BN2OS — CID 174128650

About 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene

27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene (PubChem CID 174128650) has the molecular formula C69H57BN2OS and a molecular weight of 973.11 g/mol. Its IUPAC name is 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene.

Molecular Properties

• Compound Name: 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene
• PubChem CID: 174128650
• Molecular Formula: C69H57BN2OS
• Molecular Weight: 973.11 g/mol
• Exact Mass: 972.43
• IUPAC Name: 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4sc5ccccc5c4c4c3B(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C69H57BN2OS/c1-66(2,3)45-34-35-54(48(38-45)42-22-11-8-12-23-42)71-56-41-59-60(46-28-17-20-33-58(46)74-59)61-47-29-21-31-51-63(47)72(55-32-19-18-30-50(55)69(51,43-24-13-9-14-25-43)44-26-15-10-16-27-44)70(62(56)61)65-64(71)49-39-52-53(40-57(49)73-65)68(6,7)37-36-67(52,4)5/h8-35,38-41H,36-37H2,1-7H3
• InChIKey: XPCARQRVKIGTMH-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.11
LogP ≤ 5	17.52
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 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene?

The IUPAC name of 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene (CID 174128650) is 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene.

What is the SMILES notation for 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene?

The canonical SMILES for 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene is CC(C)(C)c1ccc(N2c3cc4sc5ccccc5c4c4c3B(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene?

The InChIKey is XPCARQRVKIGTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H57BN2OS/c1-66(2,3)45-34-35-54(48(38-45)42-22-11-8-12-23-42)71-56-41-59-60(46-28-17-20-33-58(46)74-59)61-47-29-21-31-51-63(47)72(55-32-19-18-30-50(55)69(51,43-24-13-9-14-25-43)44-26-15-10-16-27-44)70(62(56)61)65-64(71)49-39-52-53(40-57(49)73-65)68(6,7)37-36-67(52,4)5/h8-35,38-41H,36-37H2,1-7H3.

What are the key properties of 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene?

27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene has a molecular weight of 973.11 g/mol, XLogP of 17.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-39-oxa-23-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15(41),16(24),17,19,21,25,28(40),29,31(36),37-hexadecaene is sourced from PubChem (CID 174128650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).