tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane

C75H81BN2Si2 — CID 177289326

About tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane

tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane (PubChem CID 177289326) has the molecular formula C75H81BN2Si2 and a molecular weight of 1077.47 g/mol. Its IUPAC name is tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane
• PubChem CID: 177289326
• Molecular Formula: C75H81BN2Si2
• Molecular Weight: 1077.47 g/mol
• Exact Mass: 1076.60
• IUPAC Name: tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane
• SMILES: CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)n3c4c(cc(C(C)(C)C)cc24)B2c4c-3ccc3c4-n4c5c2cc([Si](C)(C)C(C)(C)C)cc5c2cc([Si](C)(C)C(C)(C)C)cc(c24)C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C75H81BN2Si2/c1-70(2,3)46-32-28-44(29-33-46)63-55-38-48(72(7,8)9)39-60-68(55)77(65(63)45-30-34-47(35-31-45)71(4,5)6)62-37-36-58-69-64(62)76(60)61-43-50(80(18,19)74(13,14)15)41-54-53-40-49(79(16,17)73(10,11)12)42-59(66(53)78(69)67(54)61)75(58)56-26-22-20-24-51(56)52-25-21-23-27-57(52)75/h20-43H,1-19H3
• InChIKey: WNRXSODOUSYPMW-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.47
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane?

The IUPAC name of tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane (CID 177289326) is tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane.

What is the SMILES notation for tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane?

The canonical SMILES for tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane is CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)n3c4c(cc(C(C)(C)C)cc24)B2c4c-3ccc3c4-n4c5c2cc([Si](C)(C)C(C)(C)C)cc5c2cc([Si](C)(C)C(C)(C)C)cc(c24)C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane?

The InChIKey is WNRXSODOUSYPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H81BN2Si2/c1-70(2,3)46-32-28-44(29-33-46)63-55-38-48(72(7,8)9)39-60-68(55)77(65(63)45-30-34-47(35-31-45)71(4,5)6)62-37-36-58-69-64(62)76(60)61-43-50(80(18,19)74(13,14)15)41-54-53-40-49(79(16,17)73(10,11)12)42-59(66(53)78(69)67(54)61)75(58)56-26-22-20-24-51(56)52-25-21-23-27-57(52)75/h20-43H,1-19H3.

What are the key properties of tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane?

tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane has a molecular weight of 1077.47 g/mol, XLogP of 17.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[7-tert-butyl-20-[tert-butyl(dimethyl)silyl]-10,11-bis(4-tert-butylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]-25-yl]-dimethylsilane is sourced from PubChem (CID 177289326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).