25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene]

C66H47BN2OS — CID 176650680

About 25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene]

25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene] (PubChem CID 176650680) has the molecular formula C66H47BN2OS and a molecular weight of 926.99 g/mol. Its IUPAC name is 25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene].

Molecular Properties

• Compound Name: 25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene]
• PubChem CID: 176650680
• Molecular Formula: C66H47BN2OS
• Molecular Weight: 926.99 g/mol
• Exact Mass: 926.35
• IUPAC Name: 25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene]
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cccc(-c2ccccc2)c1)C1(c2ccccc2Sc2ccccc21)c1ccccc1-4
• InChI: InChI=1S/C66H47BN2OS/c1-40-34-58-63-59(35-40)69(56-28-17-24-47-46-23-9-13-29-60(46)70-64(47)56)57-38-48-45-22-8-10-25-49(45)66(50-26-11-14-30-61(50)71-62-31-15-12-27-51(62)66)52(48)39-54(57)67(63)53-37-43(65(2,3)4)32-33-55(53)68(58)44-21-16-20-42(36-44)41-18-6-5-7-19-41/h5-39H,1-4H3
• InChIKey: KLVFKWSOTOXXGC-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.99
LogP ≤ 5	15.77
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-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene]?

The IUPAC name of 25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene] (CID 176650680) is 25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene].

What is the SMILES notation for 25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene]?

The canonical SMILES for 25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene] is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cccc(-c2ccccc2)c1)C1(c2ccccc2Sc2ccccc21)c1ccccc1-4.

What is the InChIKey of 25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene]?

The InChIKey is KLVFKWSOTOXXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47BN2OS/c1-40-34-58-63-59(35-40)69(56-28-17-24-47-46-23-9-13-29-60(46)70-64(47)56)57-38-48-45-22-8-10-25-49(45)66(50-26-11-14-30-61(50)71-62-31-15-12-27-51(62)66)52(48)39-54(57)67(63)53-37-43(65(2,3)4)32-33-55(53)68(58)44-21-16-20-42(36-44)41-18-6-5-7-19-41/h5-39H,1-4H3.

What are the key properties of 25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene]?

25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene] has a molecular weight of 926.99 g/mol, XLogP of 15.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15-dibenzofuran-4-yl-18-methyl-21-(3-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-thioxanthene] is sourced from PubChem (CID 176650680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).