20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene

C49H41BN2OSi — CID 174125565

About 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene

20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene (PubChem CID 174125565) has the molecular formula C49H41BN2OSi and a molecular weight of 712.78 g/mol. Its IUPAC name is 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene
• PubChem CID: 174125565
• Molecular Formula: C49H41BN2OSi
• Molecular Weight: 712.78 g/mol
• Exact Mass: 712.31
• IUPAC Name: 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4oc5ccccc5c4c1B3N1c3ccccc3[Si](C)(C)c3cccc-2c31
• InChI: InChI=1S/C49H41BN2OSi/c1-30-27-36-33-18-14-22-44-48(33)52(38-19-11-13-21-43(38)54(44,5)6)50-46(36)40(28-30)51(39-25-26-42-45(47(39)50)34-17-10-12-20-41(34)53-42)37-24-23-32(49(2,3)4)29-35(37)31-15-8-7-9-16-31/h7-29H,1-6H3
• InChIKey: HQGTUNJUXIZBSY-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.78
LogP ≤ 5	10.70
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 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene?

The IUPAC name of 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene (CID 174125565) is 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene.

What is the SMILES notation for 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene?

The canonical SMILES for 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4oc5ccccc5c4c1B3N1c3ccccc3[Si](C)(C)c3cccc-2c31.

What is the InChIKey of 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene?

The InChIKey is HQGTUNJUXIZBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41BN2OSi/c1-30-27-36-33-18-14-22-44-48(33)52(38-19-11-13-21-43(38)54(44,5)6)50-46(36)40(28-30)51(39-25-26-42-45(47(39)50)34-17-10-12-20-41(34)53-42)37-24-23-32(49(2,3)4)29-35(37)31-15-8-7-9-16-31/h7-29H,1-6H3.

What are the key properties of 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene?

20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene has a molecular weight of 712.78 g/mol, XLogP of 10.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene is sourced from PubChem (CID 174125565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).