15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane]

C52H41BN2 — CID 171720380

About 15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane]

15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane] (PubChem CID 171720380) has the molecular formula C52H41BN2 and a molecular weight of 704.73 g/mol. Its IUPAC name is 15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane].

Molecular Properties

• Compound Name: 15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane]
• PubChem CID: 171720380
• Molecular Formula: C52H41BN2
• Molecular Weight: 704.73 g/mol
• Exact Mass: 704.34
• IUPAC Name: 15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane]
• SMILES: c1ccc(N2c3cccc4c3B(c3ccccc3N4c3cccc4c3C3(CCCC3)c3ccccc3-4)c3c2ccc2c3-c3ccccc3C23CCCC3)cc1
• InChI: InChI=1S/C52H41BN2/c1-2-16-34(17-3-1)54-44-26-15-27-45-49(44)53(50-46(54)29-28-40-47(50)37-19-5-7-22-39(37)51(40)30-10-11-31-51)41-23-8-9-24-42(41)55(45)43-25-14-20-36-35-18-4-6-21-38(35)52(48(36)43)32-12-13-33-52/h1-9,14-29H,10-13,30-33H2
• InChIKey: ITKQUKMFTVVHLZ-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.73
LogP ≤ 5	11.45
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 15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane]?

The IUPAC name of 15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane] (CID 171720380) is 15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane].

What is the SMILES notation for 15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane]?

The canonical SMILES for 15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane] is c1ccc(N2c3cccc4c3B(c3ccccc3N4c3cccc4c3C3(CCCC3)c3ccccc3-4)c3c2ccc2c3-c3ccccc3C23CCCC3)cc1.

What is the InChIKey of 15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane]?

The InChIKey is ITKQUKMFTVVHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BN2/c1-2-16-34(17-3-1)54-44-26-15-27-45-49(44)53(50-46(54)29-28-40-47(50)37-19-5-7-22-39(37)51(40)30-10-11-31-51)41-23-8-9-24-42(41)55(45)43-25-14-20-36-35-18-4-6-21-38(35)52(48(36)43)32-12-13-33-52/h1-9,14-29H,10-13,30-33H2.

What are the key properties of 15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane]?

15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane] has a molecular weight of 704.73 g/mol, XLogP of 11.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-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(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane] is sourced from PubChem (CID 171720380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).