12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene

C48H39BN2O — CID 168775813

About 12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene

12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene (PubChem CID 168775813) has the molecular formula C48H39BN2O and a molecular weight of 670.67 g/mol. Its IUPAC name is 12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene.

Molecular Properties

• Compound Name: 12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene
• PubChem CID: 168775813
• Molecular Formula: C48H39BN2O
• Molecular Weight: 670.67 g/mol
• Exact Mass: 670.32
• IUPAC Name: 12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene
• SMILES: CC(C)(C)c1cc(N2c3ccc4ccccc4c3B3c4c(cc5c(oc6ccccc65)c42)-c2cccc4c5ccccc5n3c24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C48H39BN2O/c1-47(2,3)29-24-30(48(4,5)6)26-31(25-29)50-40-23-22-28-14-7-8-15-32(28)42(40)49-43-37(27-38-34-17-10-12-21-41(34)52-46(38)45(43)50)36-19-13-18-35-33-16-9-11-20-39(33)51(49)44(35)36/h7-27H,1-6H3
• InChIKey: RTWYUNCZTTUHTP-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.67
LogP ≤ 5	11.86
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 12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene?

The IUPAC name of 12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene (CID 168775813) is 12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene.

What is the SMILES notation for 12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene?

The canonical SMILES for 12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene is CC(C)(C)c1cc(N2c3ccc4ccccc4c3B3c4c(cc5c(oc6ccccc65)c42)-c2cccc4c5ccccc5n3c24)cc(C(C)(C)C)c1.

What is the InChIKey of 12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene?

The InChIKey is RTWYUNCZTTUHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39BN2O/c1-47(2,3)29-24-30(48(4,5)6)26-31(25-29)50-40-23-22-28-14-7-8-15-32(28)42(40)49-43-37(27-38-34-17-10-12-21-41(34)52-46(38)45(43)50)36-19-13-18-35-33-16-9-11-20-39(33)51(49)44(35)36/h7-27H,1-6H3.

What are the key properties of 12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene?

12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene has a molecular weight of 670.67 g/mol, XLogP of 11.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene is sourced from PubChem (CID 168775813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).