ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]

C66H72B2 — CID 164956108

About ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]

ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene] (PubChem CID 164956108) has the molecular formula C66H72B2 and a molecular weight of 886.93 g/mol. Its IUPAC name is ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene].

Molecular Properties

• Compound Name: ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]
• PubChem CID: 164956108
• Molecular Formula: C66H72B2
• Molecular Weight: 886.93 g/mol
• Exact Mass: 886.58
• IUPAC Name: ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]
• SMILES: CC.CC.CC.CC.CC.CC.c1ccc2c(c1)Cc1cccc3c1B2c1cc2c(cc1C3)Cc1cc3c(cc1C21c2ccccc2-c2ccccc21)B1c2ccccc2Cc2cccc(c21)C3
• InChI: InChI=1S/C54H36B2.6C2H6/c1-7-21-48-32(11-1)23-34-13-9-15-36-25-40-28-38-27-39-29-41-26-37-16-10-14-35-24-33-12-2-8-22-49(33)56(53(35)37)51(41)31-47(39)54(46(38)30-50(40)55(48)52(34)36)44-19-5-3-17-42(44)43-18-4-6-20-45(43)54;6*1-2/h1-22,28-31H,23-27H2;6*1-2H3
• InChIKey: BEQMMBXDZYFTOH-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 0.00 Ų
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.93
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]?

The IUPAC name of ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene] (CID 164956108) is ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene].

What is the SMILES notation for ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]?

The canonical SMILES for ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene] is CC.CC.CC.CC.CC.CC.c1ccc2c(c1)Cc1cccc3c1B2c1cc2c(cc1C3)Cc1cc3c(cc1C21c2ccccc2-c2ccccc21)B1c2ccccc2Cc2cccc(c21)C3.

What is the InChIKey of ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]?

The InChIKey is BEQMMBXDZYFTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36B2.6C2H6/c1-7-21-48-32(11-1)23-34-13-9-15-36-25-40-28-38-27-39-29-41-26-37-16-10-14-35-24-33-12-2-8-22-49(33)56(53(35)37)51(41)31-47(39)54(46(38)30-50(40)55(48)52(34)36)44-19-5-3-17-42(44)43-18-4-6-20-45(43)54;6*1-2/h1-22,28-31H,23-27H2;6*1-2H3.

What are the key properties of ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]?

ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene] has a molecular weight of 886.93 g/mol, XLogP of 12.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;spiro[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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene] is sourced from PubChem (CID 164956108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).