11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene

C61H43BN2OS — CID 174130546

About 11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene

11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene (PubChem CID 174130546) has the molecular formula C61H43BN2OS and a molecular weight of 862.91 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene
• PubChem CID: 174130546
• Molecular Formula: C61H43BN2OS
• Molecular Weight: 862.91 g/mol
• Exact Mass: 862.32
• IUPAC Name: 11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3c2sc2ccccc32)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C61H43BN2OS/c1-60(2,3)41-34-35-49(45(36-41)38-20-7-4-8-21-38)63-51-37-46-42-26-13-17-32-52(42)65-58(46)54-44-28-19-30-48-57(44)64(62(56(51)54)55-43-27-14-18-33-53(43)66-59(55)63)50-31-16-15-29-47(50)61(48,39-22-9-5-10-23-39)40-24-11-6-12-25-40/h4-37H,1-3H3
• InChIKey: QDBKOXZEXDSRNB-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.91
LogP ≤ 5	15.17
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 11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene?

The IUPAC name of 11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene (CID 174130546) is 11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene.

What is the SMILES notation for 11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene?

The canonical SMILES for 11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene is CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3c2sc2ccccc32)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene?

The InChIKey is QDBKOXZEXDSRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43BN2OS/c1-60(2,3)41-34-35-49(45(36-41)38-20-7-4-8-21-38)63-51-37-46-42-26-13-17-32-52(42)65-58(46)54-44-28-19-30-48-57(44)64(62(56(51)54)55-43-27-14-18-33-53(43)66-59(55)63)50-31-16-15-29-47(50)61(48,39-22-9-5-10-23-39)40-24-11-6-12-25-40/h4-37H,1-3H3.

What are the key properties of 11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene?

11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene has a molecular weight of 862.91 g/mol, XLogP of 15.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene is sourced from PubChem (CID 174130546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).