34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene

C56H51BN2O — CID 174139372

About 34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene

34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene (PubChem CID 174139372) has the molecular formula C56H51BN2O and a molecular weight of 778.85 g/mol. Its IUPAC name is 34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene.

Molecular Properties

• Compound Name: 34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene
• PubChem CID: 174139372
• Molecular Formula: C56H51BN2O
• Molecular Weight: 778.85 g/mol
• Exact Mass: 778.41
• IUPAC Name: 34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene
• SMILES: C=C1C2=C(/C=C\C)C(c3ccccc3)(c3ccccc3)c3ccccc3N2B2c3cc(C(C)(C)C)cc4c3N(c3cc5c(oc6ccccc65)c1c32)C1(C)CCCCC41C
• InChI: InChI=1S/C56H51BN2O/c1-8-21-42-50-35(2)48-49-46(34-40-39-26-15-18-29-47(39)60-52(40)48)58-51-43(54(6)30-19-20-31-55(54,58)7)32-38(53(3,4)5)33-44(51)57(49)59(50)45-28-17-16-27-41(45)56(42,36-22-11-9-12-23-36)37-24-13-10-14-25-37/h8-18,21-29,32-34H,2,19-20,30-31H2,1,3-7H3/b21-8-
• InChIKey: PAPXVAVKLQLENM-WNFQYIGGSA-N
• XLogP: 12.76
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.85
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene?

The IUPAC name of 34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene (CID 174139372) is 34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene.

What is the SMILES notation for 34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene?

The canonical SMILES for 34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene is C=C1C2=C(/C=C\C)C(c3ccccc3)(c3ccccc3)c3ccccc3N2B2c3cc(C(C)(C)C)cc4c3N(c3cc5c(oc6ccccc65)c1c32)C1(C)CCCCC41C.

What is the InChIKey of 34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene?

The InChIKey is PAPXVAVKLQLENM-WNFQYIGGSA-N. The full InChI is InChI=1S/C56H51BN2O/c1-8-21-42-50-35(2)48-49-46(34-40-39-26-15-18-29-47(39)60-52(40)48)58-51-43(54(6)30-19-20-31-55(54,58)7)32-38(53(3,4)5)33-44(51)57(49)59(50)45-28-17-16-27-41(45)56(42,36-22-11-9-12-23-36)37-24-13-10-14-25-37/h8-18,21-29,32-34H,2,19-20,30-31H2,1,3-7H3/b21-8-.

What are the key properties of 34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene?

34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene has a molecular weight of 778.85 g/mol, XLogP of 12.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene is sourced from PubChem (CID 174139372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).