(10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]

C56H45BN2 — CID 171720367

About (10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]

(10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] (PubChem CID 171720367) has the molecular formula C56H45BN2 and a molecular weight of 756.80 g/mol. Its IUPAC name is (10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane].

Molecular Properties

• Compound Name: (10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
• PubChem CID: 171720367
• Molecular Formula: C56H45BN2
• Molecular Weight: 756.80 g/mol
• Exact Mass: 756.37
• IUPAC Name: (10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
• SMILES: c1ccc(N2c3ccccc3B3c4c2cccc4N(c2ccc4c(c2)-c2ccccc2C42C4CCC2CC4)c2ccc4c(c23)-c2ccccc2[C@@]42CC3CCC2C3)cc1
• InChI: InChI=1S/C56H45BN2/c1-2-11-38(12-3-1)58-48-18-9-8-17-47(48)57-53-49(58)19-10-20-50(53)59(39-27-28-45-42(32-39)40-13-4-7-16-44(40)56(45)35-23-24-36(56)26-25-35)51-30-29-46-52(54(51)57)41-14-5-6-15-43(41)55(46)33-34-21-22-37(55)31-34/h1-20,27-30,32,34-37H,21-26,31,33H2/t34?,35?,36?,37?,55-,56?/m0/s1
• InChIKey: MPYJWAZVRHEZBM-XMVRZPDDSA-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 (10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]?

The IUPAC name of (10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] (CID 171720367) is (10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane].

What is the SMILES notation for (10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]?

The canonical SMILES for (10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] is c1ccc(N2c3ccccc3B3c4c2cccc4N(c2ccc4c(c2)-c2ccccc2C42C4CCC2CC4)c2ccc4c(c23)-c2ccccc2[C@@]42CC3CCC2C3)cc1.

What is the InChIKey of (10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]?

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

What are the key properties of (10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]?

(10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),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 (10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 171720367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).