37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]

C55H30BN3 — CID 177290168

About 37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]

37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene] (PubChem CID 177290168) has the molecular formula C55H30BN3 and a molecular weight of 743.68 g/mol. Its IUPAC name is 37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]
• PubChem CID: 177290168
• Molecular Formula: C55H30BN3
• Molecular Weight: 743.68 g/mol
• Exact Mass: 743.25
• IUPAC Name: 37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]
• SMILES: c1ccc(-n2c3ccccc3c3c4c5ccccc5n5c4c(cc32)B2c3c-5ccc4c3-n3c5c2cccc5c2cccc(c23)C42c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C55H30BN3/c1-2-14-31(15-3-1)57-44-26-10-6-18-36(44)48-47(57)30-43-54-49(48)37-19-7-11-27-45(37)58(54)46-29-28-41-53-50(46)56(43)42-25-13-21-35-34-20-12-24-40(51(34)59(53)52(35)42)55(41)38-22-8-4-16-32(38)33-17-5-9-23-39(33)55/h1-30H
• InChIKey: ORASBKFLWGURFR-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.68
LogP ≤ 5	10.80
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 37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]?

The IUPAC name of 37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene] (CID 177290168) is 37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene].

What is the SMILES notation for 37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]?

The canonical SMILES for 37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene] is c1ccc(-n2c3ccccc3c3c4c5ccccc5n5c4c(cc32)B2c3c-5ccc4c3-n3c5c2cccc5c2cccc(c23)C42c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]?

The InChIKey is ORASBKFLWGURFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H30BN3/c1-2-14-31(15-3-1)57-44-26-10-6-18-36(44)48-47(57)30-43-54-49(48)37-19-7-11-27-45(37)58(54)46-29-28-41-53-50(46)56(43)42-25-13-21-35-34-20-12-24-40(51(34)59(53)52(35)42)55(41)38-22-8-4-16-32(38)33-17-5-9-23-39(33)55/h1-30H.

What are the key properties of 37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]?

37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene] has a molecular weight of 743.68 g/mol, XLogP of 10.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene] is sourced from PubChem (CID 177290168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).