18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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

C64H46BN3 — CID 176862659

About 18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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

18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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 176862659) has the molecular formula C64H46BN3 and a molecular weight of 867.91 g/mol. Its IUPAC name is 18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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: 18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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: 176862659
• Molecular Formula: C64H46BN3
• Molecular Weight: 867.91 g/mol
• Exact Mass: 867.38
• IUPAC Name: 18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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(N2c3ccc(C)cc3B3c4cc5c(cc4N(c4ccccc4)c4cc(C)cc2c43)C2(c3ccccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc32)c2ccccc2-5)cc1
• InChI: InChI=1S/C64H46BN3/c1-41-27-30-47(31-28-41)67-59-34-29-42(2)35-57(59)65-58-39-52-50-24-14-16-26-54(50)64(56(52)40-60(58)68(46-21-11-6-12-22-46)62-37-43(3)36-61(67)63(62)65)53-25-15-13-23-49(53)51-33-32-48(38-55(51)64)66(44-17-7-4-8-18-44)45-19-9-5-10-20-45/h4-40H,1-3H3
• InChIKey: GBCXRBAZKYNTOI-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.91
LogP ≤ 5	14.51
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 18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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 18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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 176862659) is 18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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 18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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 18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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(N2c3ccc(C)cc3B3c4cc5c(cc4N(c4ccccc4)c4cc(C)cc2c43)C2(c3ccccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc32)c2ccccc2-5)cc1.

What is the InChIKey of 18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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 GBCXRBAZKYNTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46BN3/c1-41-27-30-47(31-28-41)67-59-34-29-42(2)35-57(59)65-58-39-52-50-24-14-16-26-54(50)64(56(52)40-60(58)68(46-21-11-6-12-22-46)62-37-43(3)36-61(67)63(62)65)53-25-15-13-23-49(53)51-33-32-48(38-55(51)64)66(44-17-7-4-8-18-44)45-19-9-5-10-20-45/h4-40H,1-3H3.

What are the key properties of 18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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?

18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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 867.91 g/mol, XLogP of 14.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[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 176862659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).