27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene

C55H41BN2OS — CID 174128346

About 27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene

27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene (PubChem CID 174128346) has the molecular formula C55H41BN2OS and a molecular weight of 788.83 g/mol. Its IUPAC name is 27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene.

Molecular Properties

• Compound Name: 27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene
• PubChem CID: 174128346
• Molecular Formula: C55H41BN2OS
• Molecular Weight: 788.83 g/mol
• Exact Mass: 788.30
• IUPAC Name: 27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(sc5ccccc54)c4c3B(c3ccc5c(oc6ccccc65)c32)N2c3ccccc3C(C)(C)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C55H41BN2OS/c1-54(2,3)33-26-29-43(38(30-33)32-16-7-6-8-17-32)57-45-31-39-35-19-10-14-25-47(35)60-53(39)48-37-20-15-22-41-50(37)58(44-23-12-11-21-40(44)55(41,4)5)56(49(45)48)42-28-27-36-34-18-9-13-24-46(34)59-52(36)51(42)57/h6-31H,1-5H3
• InChIKey: AEIHDJHUEGABEI-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.83
LogP ≤ 5	14.27
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)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene?

The IUPAC name of 27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene (CID 174128346) is 27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene.

What is the SMILES notation for 27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene?

The canonical SMILES for 27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene is CC(C)(C)c1ccc(N2c3cc4c(sc5ccccc54)c4c3B(c3ccc5c(oc6ccccc65)c32)N2c3ccccc3C(C)(C)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene?

The InChIKey is AEIHDJHUEGABEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41BN2OS/c1-54(2,3)33-26-29-43(38(30-33)32-16-7-6-8-17-32)57-45-31-39-35-19-10-14-25-47(35)60-53(39)48-37-20-15-22-41-50(37)58(44-23-12-11-21-40(44)55(41,4)5)56(49(45)48)42-28-27-36-34-18-9-13-24-46(34)59-52(36)51(42)57/h6-31H,1-5H3.

What are the key properties of 27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene?

27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene has a molecular weight of 788.83 g/mol, XLogP of 14.27, 2 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)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene is sourced from PubChem (CID 174128346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).