(4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]

C56H45BN2 — CID 171720520

About (4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]

(4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] (PubChem CID 171720520) has the molecular formula C56H45BN2 and a molecular weight of 756.80 g/mol. Its IUPAC name is (4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane].

Molecular Properties

• Compound Name: (4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
• PubChem CID: 171720520
• Molecular Formula: C56H45BN2
• Molecular Weight: 756.80 g/mol
• Exact Mass: 756.37
• IUPAC Name: (4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
• SMILES: c1ccc(N2c3cccc4c3B(c3ccccc3N4c3ccc4c(c3)-c3ccccc3[C@@]43C[C@H]4CC[C@@H]3C4)c3c2ccc2c3-c3ccccc3[C@]23C[C@H]2CCC3C2)cc1
• InChI: InChI=1S/C56H45BN2/c1-2-11-38(12-3-1)58-49-19-10-20-50-53(49)57(54-51(58)28-27-46-52(54)41-14-5-7-16-44(41)56(46)33-35-22-24-37(56)30-35)47-17-8-9-18-48(47)59(50)39-25-26-45-42(31-39)40-13-4-6-15-43(40)55(45)32-34-21-23-36(55)29-34/h1-20,25-28,31,34-37H,21-24,29-30,32-33H2/t34-,35-,36+,37?,55-,56+/m0/s1
• InChIKey: UBHDAARABSMQPI-DWGSBMSHSA-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'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]?

The IUPAC name of (4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] (CID 171720520) is (4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane].

What is the SMILES notation for (4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]?

The canonical SMILES for (4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] is c1ccc(N2c3cccc4c3B(c3ccccc3N4c3ccc4c(c3)-c3ccccc3[C@@]43C[C@H]4CC[C@@H]3C4)c3c2ccc2c3-c3ccccc3[C@]23C[C@H]2CCC3C2)cc1.

What is the InChIKey of (4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]?

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

What are the key properties of (4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]?

(4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-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'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 171720520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).