14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]

C56H43BNO3P — CID 140941240

About 14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]

14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] (PubChem CID 140941240) has the molecular formula C56H43BNO3P and a molecular weight of 819.75 g/mol. Its IUPAC name is 14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene].

Molecular Properties

• Compound Name: 14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
• PubChem CID: 140941240
• Molecular Formula: C56H43BNO3P
• Molecular Weight: 819.75 g/mol
• Exact Mass: 819.31
• IUPAC Name: 14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
• SMILES: CC1(C)OB(c2cc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)cc(P(=O)(c3ccccc3)c3ccccc3)c2)OC1(C)C
• InChI: InChI=1S/C56H43BNO3P/c1-54(2)55(3,4)61-57(60-54)37-33-36(34-40(35-37)62(59,38-19-7-5-8-20-38)39-21-9-6-10-22-39)53-45-31-32-49-52(51(45)44-26-14-18-30-50(44)58-53)43-25-13-17-29-48(43)56(49)46-27-15-11-23-41(46)42-24-12-16-28-47(42)56/h5-35H,1-4H3
• InChIKey: ZHHJVSVWHZUAHI-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.75
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The IUPAC name of 14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] (CID 140941240) is 14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene].

What is the SMILES notation for 14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The canonical SMILES for 14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] is CC1(C)OB(c2cc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)cc(P(=O)(c3ccccc3)c3ccccc3)c2)OC1(C)C.

What is the InChIKey of 14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The InChIKey is ZHHJVSVWHZUAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43BNO3P/c1-54(2)55(3,4)61-57(60-54)37-33-36(34-40(35-37)62(59,38-19-7-5-8-20-38)39-21-9-6-10-22-39)53-45-31-32-49-52(51(45)44-26-14-18-30-50(44)58-53)43-25-13-17-29-48(43)56(49)46-27-15-11-23-41(46)42-24-12-16-28-47(42)56/h5-35H,1-4H3.

What are the key properties of 14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] has a molecular weight of 819.75 g/mol, XLogP of 11.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] is sourced from PubChem (CID 140941240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).