33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine

C83H58B2N4O2 — CID 164764395

About 33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine

33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine (PubChem CID 164764395) has the molecular formula C83H58B2N4O2 and a molecular weight of 1165.03 g/mol. Its IUPAC name is 33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine.

Molecular Properties

• Compound Name: 33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine
• PubChem CID: 164764395
• Molecular Formula: C83H58B2N4O2
• Molecular Weight: 1165.03 g/mol
• Exact Mass: 1164.47
• IUPAC Name: 33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)C1(c2cc3c(cc2O4)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2O4)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C83H58B2N4O2/c1-82(2,3)53-45-73-80-74(46-53)88(57-33-15-7-16-34-57)71-51-77-64(49-68(71)84(80)66-41-23-25-43-70(66)87(73)56-31-13-6-14-32-56)83(62-39-21-19-37-60(62)61-38-20-22-40-63(61)83)65-50-69-72(52-78(65)91-77)89(58-35-17-8-18-36-58)75-47-59(48-79-81(75)85(69)67-42-24-26-44-76(67)90-79)86(54-27-9-4-10-28-54)55-29-11-5-12-30-55/h4-52H,1-3H3
• InChIKey: CLLJNILNXHYFKG-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.03
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine?

The IUPAC name of 33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine (CID 164764395) is 33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine.

What is the SMILES notation for 33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine?

The canonical SMILES for 33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)C1(c2cc3c(cc2O4)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2O4)c2ccccc2-c2ccccc21.

What is the InChIKey of 33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine?

The InChIKey is CLLJNILNXHYFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H58B2N4O2/c1-82(2,3)53-45-73-80-74(46-53)88(57-33-15-7-16-34-57)71-51-77-64(49-68(71)84(80)66-41-23-25-43-70(66)87(73)56-31-13-6-14-32-56)83(62-39-21-19-37-60(62)61-38-20-22-40-63(61)83)65-50-69-72(52-78(65)91-77)89(58-35-17-8-18-36-58)75-47-59(48-79-81(75)85(69)67-42-24-26-44-76(67)90-79)86(54-27-9-4-10-28-54)55-29-11-5-12-30-55/h4-52H,1-3H3.

What are the key properties of 33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine?

33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine has a molecular weight of 1165.03 g/mol, XLogP of 17.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine is sourced from PubChem (CID 164764395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).