24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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]

C82H66BN3 — CID 176862605

About 24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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]

24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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] (PubChem CID 176862605) has the molecular formula C82H66BN3 and a molecular weight of 1104.26 g/mol. Its IUPAC name is 24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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].

Molecular Properties

• Compound Name: 24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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]
• PubChem CID: 176862605
• Molecular Formula: C82H66BN3
• Molecular Weight: 1104.26 g/mol
• Exact Mass: 1103.53
• IUPAC Name: 24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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]
• SMILES: Cc1ccc(N2c3cc4c(cc3B3c5ccc(C(C)(C)C)cc5N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc2c53)-c2ccccc2C42c3ccccc3-c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)cc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C82H66BN3/c1-51-32-41-74(64(42-51)54-24-14-10-15-25-54)86-76-50-69-65(49-71(76)83-70-40-36-59(81(6,7)8)48-75(70)85(77-43-52(2)44-78(86)79(77)83)60-37-34-58(35-38-60)80(3,4)5)62-29-19-21-31-67(62)82(69)66-30-20-18-28-61(66)63-39-33-56(45-68(63)82)73-47-57(53-22-12-9-13-23-53)46-72(84-73)55-26-16-11-17-27-55/h9-50H,1-8H3
• InChIKey: HHFYAGOUOKQFPW-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.26
LogP ≤ 5	19.39
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 24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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]?

The IUPAC name of 24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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] (CID 176862605) is 24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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].

What is the SMILES notation for 24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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]?

The canonical SMILES for 24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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] is Cc1ccc(N2c3cc4c(cc3B3c5ccc(C(C)(C)C)cc5N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc2c53)-c2ccccc2C42c3ccccc3-c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)cc32)c(-c2ccccc2)c1.

What is the InChIKey of 24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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]?

The InChIKey is HHFYAGOUOKQFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H66BN3/c1-51-32-41-74(64(42-51)54-24-14-10-15-25-54)86-76-50-69-65(49-71(76)83-70-40-36-59(81(6,7)8)48-75(70)85(77-43-52(2)44-78(86)79(77)83)60-37-34-58(35-38-60)80(3,4)5)62-29-19-21-31-67(62)82(69)66-30-20-18-28-61(66)63-39-33-56(45-68(63)82)73-47-57(53-22-12-9-13-23-53)46-72(84-73)55-26-16-11-17-27-55/h9-50H,1-8H3.

What are the key properties of 24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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]?

24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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] has a molecular weight of 1104.26 g/mol, XLogP of 19.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-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] is sourced from PubChem (CID 176862605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).