25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene

C52H48BN3OSi — CID 170666749

About 25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene

25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene (PubChem CID 170666749) has the molecular formula C52H48BN3OSi and a molecular weight of 769.87 g/mol. Its IUPAC name is 25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene.

Molecular Properties

• Compound Name: 25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene
• PubChem CID: 170666749
• Molecular Formula: C52H48BN3OSi
• Molecular Weight: 769.87 g/mol
• Exact Mass: 769.37
• IUPAC Name: 25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene
• SMILES: CC(C)(C)c1cc(N2c3ccc4c(c3)N(c3ccccc3Oc3ccccc32)c2cccc3c2B4c2cccc4c2N3c2ccccc2[Si]4(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C52H48BN3OSi/c1-51(2,3)33-29-34(52(4,5)6)31-36(30-33)54-35-27-28-37-44(32-35)55(40-19-10-13-24-46(40)57-45-23-12-9-18-39(45)54)42-21-16-22-43-49(42)53(37)38-17-15-26-48-50(38)56(43)41-20-11-14-25-47(41)58(48,7)8/h9-32H,1-8H3
• InChIKey: WTXPCYNOLQFQSE-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.87
LogP ≤ 5	11.08
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 25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene?

The IUPAC name of 25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene (CID 170666749) is 25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene.

What is the SMILES notation for 25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene?

The canonical SMILES for 25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene is CC(C)(C)c1cc(N2c3ccc4c(c3)N(c3ccccc3Oc3ccccc32)c2cccc3c2B4c2cccc4c2N3c2ccccc2[Si]4(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene?

The InChIKey is WTXPCYNOLQFQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48BN3OSi/c1-51(2,3)33-29-34(52(4,5)6)31-36(30-33)54-35-27-28-37-44(32-35)55(40-19-10-13-24-46(40)57-45-23-12-9-18-39(45)54)42-21-16-22-43-49(42)53(37)38-17-15-26-48-50(38)56(43)41-20-11-14-25-47(41)58(48,7)8/h9-32H,1-8H3.

What are the key properties of 25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene?

25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene has a molecular weight of 769.87 g/mol, XLogP of 11.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(3,5-ditert-butylphenyl)-14,14-dimethyl-32-oxa-1,7,25-triaza-14-sila-20-boradecacyclo[22.14.2.12,6.17,15.08,13.021,39.026,31.033,38.019,41.020,42]dotetraconta-2(42),3,5,8,10,12,15,17,19(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene is sourced from PubChem (CID 170666749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).