26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene

C56H49BN2OS — CID 174129614

About 26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene

26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene (PubChem CID 174129614) has the molecular formula C56H49BN2OS and a molecular weight of 808.90 g/mol. Its IUPAC name is 26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene.

Molecular Properties

• Compound Name: 26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene
• PubChem CID: 174129614
• Molecular Formula: C56H49BN2OS
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.37
• IUPAC Name: 26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3sc4ccccc4c3B3c4c(cc5c(oc6ccccc65)c42)-c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n3c24)c(-c2ccccc2)c1
• InChI: InChI=1S/C56H49BN2OS/c1-54(2,3)33-23-25-44(38(27-33)32-17-11-10-12-18-32)58-51-48-40(31-43-36-19-13-15-21-46(36)60-52(43)51)42-30-35(56(7,8)9)29-41-39-28-34(55(4,5)6)24-26-45(39)59(50(41)42)57(48)49-37-20-14-16-22-47(37)61-53(49)58/h10-31H,1-9H3
• InChIKey: UPLKDNTWQWNJGU-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.90
LogP ≤ 5	14.89
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 26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene?

The IUPAC name of 26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene (CID 174129614) is 26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene.

What is the SMILES notation for 26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene?

The canonical SMILES for 26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene is CC(C)(C)c1ccc(N2c3sc4ccccc4c3B3c4c(cc5c(oc6ccccc65)c42)-c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n3c24)c(-c2ccccc2)c1.

What is the InChIKey of 26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene?

The InChIKey is UPLKDNTWQWNJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49BN2OS/c1-54(2,3)33-23-25-44(38(27-33)32-17-11-10-12-18-32)58-51-48-40(31-43-36-19-13-15-21-46(36)60-52(43)51)42-30-35(56(7,8)9)29-41-39-28-34(55(4,5)6)24-26-45(39)59(50(41)42)57(48)49-37-20-14-16-22-47(37)61-53(49)58/h10-31H,1-9H3.

What are the key properties of 26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene?

26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene has a molecular weight of 808.90 g/mol, XLogP of 14.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene is sourced from PubChem (CID 174129614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).