21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene]

C75H57BN2O2 — CID 176650700

About 21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene]

21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene] (PubChem CID 176650700) has the molecular formula C75H57BN2O2 and a molecular weight of 1029.10 g/mol. Its IUPAC name is 21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene].

Molecular Properties

• Compound Name: 21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene]
• PubChem CID: 176650700
• Molecular Formula: C75H57BN2O2
• Molecular Weight: 1029.10 g/mol
• Exact Mass: 1028.45
• IUPAC Name: 21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene]
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc(-c6ccccc6)ccc5N(c5ccc(C(C)(C)C)cc5-c5cccc6c5oc5ccccc56)c5cccc2c53)-c2ccccc2C42c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C75H57BN2O2/c1-73(2,3)48-35-38-50(39-36-48)77-65-29-19-30-66-71(65)76(62-44-55-51-22-10-12-26-57(51)75(60(55)45-67(62)77)58-27-13-16-32-69(58)79-70-33-17-14-28-59(70)75)61-42-47(46-20-8-7-9-21-46)34-40-64(61)78(66)63-41-37-49(74(4,5)6)43-56(63)54-25-18-24-53-52-23-11-15-31-68(52)80-72(53)54/h7-45H,1-6H3
• InChIKey: VZEGDDIELGDPFN-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.10
LogP ≤ 5	18.07
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 21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene]?

The IUPAC name of 21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene] (CID 176650700) is 21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene].

What is the SMILES notation for 21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene]?

The canonical SMILES for 21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene] is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc(-c6ccccc6)ccc5N(c5ccc(C(C)(C)C)cc5-c5cccc6c5oc5ccccc56)c5cccc2c53)-c2ccccc2C42c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene]?

The InChIKey is VZEGDDIELGDPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H57BN2O2/c1-73(2,3)48-35-38-50(39-36-48)77-65-29-19-30-66-71(65)76(62-44-55-51-22-10-12-26-57(51)75(60(55)45-67(62)77)58-27-13-16-32-69(58)79-70-33-17-14-28-59(70)75)61-42-47(46-20-8-7-9-21-46)34-40-64(61)78(66)63-41-37-49(74(4,5)6)43-56(63)54-25-18-24-53-52-23-11-15-31-68(52)80-72(53)54/h7-45H,1-6H3.

What are the key properties of 21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene]?

21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene] has a molecular weight of 1029.10 g/mol, XLogP of 18.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[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(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene] is sourced from PubChem (CID 176650700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).