(4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane]

C56H45BN2 — CID 171720695

About (4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane]

(4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane] (PubChem CID 171720695) has the molecular formula C56H45BN2 and a molecular weight of 756.80 g/mol. Its IUPAC name is (4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane].

Molecular Properties

• Compound Name: (4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane]
• PubChem CID: 171720695
• Molecular Formula: C56H45BN2
• Molecular Weight: 756.80 g/mol
• Exact Mass: 756.37
• IUPAC Name: (4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane]
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc5c(c4)[C@]4(C[C@H]6CC[C@@H]4C6)c4ccccc4-5)c4cc5c(c2c43)-c2ccccc2[C@@]52C[C@@H]3CCC2C3)cc1
• InChI: InChI=1S/C56H45BN2/c1-2-12-38(13-3-1)59-50-21-11-9-19-48(50)57-47-18-8-10-20-49(47)58(39-26-27-41-40-14-4-6-16-43(40)55(45(41)30-39)32-34-22-24-36(55)28-34)51-31-46-52(54(59)53(51)57)42-15-5-7-17-44(42)56(46)33-35-23-25-37(56)29-35/h1-21,26-27,30-31,34-37H,22-25,28-29,32-33H2/t34-,35+,36+,37?,55-,56-/m0/s1
• InChIKey: NSCVGCOLFOLPJC-COUPFZJVSA-N
• XLogP: 11.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.80
LogP ≤ 5	11.94
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 (4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane]?

The IUPAC name of (4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane] (CID 171720695) is (4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane].

What is the SMILES notation for (4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane]?

The canonical SMILES for (4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane] is c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc5c(c4)[C@]4(C[C@H]6CC[C@@H]4C6)c4ccccc4-5)c4cc5c(c2c43)-c2ccccc2[C@@]52C[C@@H]3CCC2C3)cc1.

What is the InChIKey of (4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane]?

The InChIKey is NSCVGCOLFOLPJC-COUPFZJVSA-N. The full InChI is InChI=1S/C56H45BN2/c1-2-12-38(13-3-1)59-50-21-11-9-19-48(50)57-47-18-8-10-20-49(47)58(39-26-27-41-40-14-4-6-16-43(40)55(45(41)30-39)32-34-22-24-36(55)28-34)51-31-46-52(54(59)53(51)57)42-15-5-7-17-44(42)56(46)33-35-23-25-37(56)29-35/h1-21,26-27,30-31,34-37H,22-25,28-29,32-33H2/t34-,35+,36+,37?,55-,56-/m0/s1.

What are the key properties of (4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane]?

(4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane] has a molecular weight of 756.80 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 171720695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).