25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine

C85H80BN3 — CID 176862574

About 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine

25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine (PubChem CID 176862574) has the molecular formula C85H80BN3 and a molecular weight of 1154.41 g/mol. Its IUPAC name is 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine
• PubChem CID: 176862574
• Molecular Formula: C85H80BN3
• Molecular Weight: 1154.41 g/mol
• Exact Mass: 1153.64
• IUPAC Name: 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine
• SMILES: Cc1ccc(N2c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc2c53)-c2ccccc2C42c3ccccc3-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C85H80BN3/c1-53-28-44-75(67(46-53)55-22-16-15-17-23-55)89-77-52-72-68(51-74(77)86-73-49-59(84(12,13)14)35-45-76(73)88(78-47-54(2)48-79(89)80(78)86)62-40-33-58(34-41-62)83(9,10)11)65-25-19-21-27-70(65)85(72)69-26-20-18-24-64(69)66-43-42-63(50-71(66)85)87(60-36-29-56(30-37-60)81(3,4)5)61-38-31-57(32-39-61)82(6,7)8/h15-52H,1-14H3
• InChIKey: BNSWNWRQFQQKNZ-UHFFFAOYSA-N
• XLogP: 21.06
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1154.41
LogP ≤ 5	21.06
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 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine?

The IUPAC name of 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine (CID 176862574) is 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine.

What is the SMILES notation for 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine?

The canonical SMILES for 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine is Cc1ccc(N2c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc2c53)-c2ccccc2C42c3ccccc3-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc32)c(-c2ccccc2)c1.

What is the InChIKey of 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine?

The InChIKey is BNSWNWRQFQQKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H80BN3/c1-53-28-44-75(67(46-53)55-22-16-15-17-23-55)89-77-52-72-68(51-74(77)86-73-49-59(84(12,13)14)35-45-76(73)88(78-47-54(2)48-79(89)80(78)86)62-40-33-58(34-41-62)83(9,10)11)65-25-19-21-27-70(65)85(72)69-26-20-18-24-64(69)66-43-42-63(50-71(66)85)87(60-36-29-56(30-37-60)81(3,4)5)61-38-31-57(32-39-61)82(6,7)8/h15-52H,1-14H3.

What are the key properties of 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine?

25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine has a molecular weight of 1154.41 g/mol, XLogP of 21.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine is sourced from PubChem (CID 176862574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).