18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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]

C79H57BN2 — CID 176862617

About 18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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]

18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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 176862617) has the molecular formula C79H57BN2 and a molecular weight of 1045.15 g/mol. Its IUPAC name is 18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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: 18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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: 176862617
• Molecular Formula: C79H57BN2
• Molecular Weight: 1045.15 g/mol
• Exact Mass: 1044.46
• IUPAC Name: 18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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: Cc1ccc2c(c1)C(c1ccccc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccccc1-c1ccccc1)C1(c3ccccc3-c3ccc(-n4c5ccccc5c5ccccc54)cc31)c1ccccc1-2
• InChI: InChI=1S/C79H57BN2/c1-49-39-42-69-63(43-49)76(61-33-12-11-27-54(61)50-23-7-5-8-24-50)64-44-52(78(2,3)4)45-75-77(64)80(69)70-47-62-57-30-14-19-35-66(57)79(68(62)48-74(70)82(75)71-36-20-15-28-55(71)51-25-9-6-10-26-51)65-34-18-13-29-56(65)58-41-40-53(46-67(58)79)81-72-37-21-16-31-59(72)60-32-17-22-38-73(60)81/h5-48,76H,1-4H3
• InChIKey: YWLGZMXWIOBAQO-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.15
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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 18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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 176862617) is 18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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 18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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 18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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 Cc1ccc2c(c1)C(c1ccccc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccccc1-c1ccccc1)C1(c3ccccc3-c3ccc(-n4c5ccccc5c5ccccc54)cc31)c1ccccc1-2.

What is the InChIKey of 18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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 YWLGZMXWIOBAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H57BN2/c1-49-39-42-69-63(43-49)76(61-33-12-11-27-54(61)50-23-7-5-8-24-50)64-44-52(78(2,3)4)45-75-77(64)80(69)70-47-62-57-30-14-19-35-66(57)79(68(62)48-74(70)82(75)71-36-20-15-28-55(71)51-25-9-6-10-26-51)65-34-18-13-29-56(65)58-41-40-53(46-67(58)79)81-72-37-21-16-31-59(72)60-32-17-22-38-73(60)81/h5-48,76H,1-4H3.

What are the key properties of 18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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]?

18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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 1045.15 g/mol, XLogP of 17.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-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 176862617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).