21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane]

C52H41BN2 — CID 171720444

About 21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane]

21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane] (PubChem CID 171720444) has the molecular formula C52H41BN2 and a molecular weight of 704.73 g/mol. Its IUPAC name is 21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane].

Molecular Properties

• Compound Name: 21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane]
• PubChem CID: 171720444
• Molecular Formula: C52H41BN2
• Molecular Weight: 704.73 g/mol
• Exact Mass: 704.34
• IUPAC Name: 21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane]
• SMILES: c1ccc(N2c3ccccc3B3c4c2cccc4N(c2ccc4c(c2)C2(CCCC2)c2ccccc2-4)c2ccc4c(c23)-c2ccccc2C42CCCC2)cc1
• InChI: InChI=1S/C52H41BN2/c1-2-15-34(16-3-1)54-44-22-9-8-21-43(44)53-49-45(54)23-14-24-46(49)55(35-25-26-37-36-17-4-6-19-39(36)52(42(37)33-35)31-12-13-32-52)47-28-27-41-48(50(47)53)38-18-5-7-20-40(38)51(41)29-10-11-30-51/h1-9,14-28,33H,10-13,29-32H2
• InChIKey: KYAPELBOROBTLS-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 21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane]?

The IUPAC name of 21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane] (CID 171720444) is 21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane].

What is the SMILES notation for 21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane]?

The canonical SMILES for 21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane] is c1ccc(N2c3ccccc3B3c4c2cccc4N(c2ccc4c(c2)C2(CCCC2)c2ccccc2-4)c2ccc4c(c23)-c2ccccc2C42CCCC2)cc1.

What is the InChIKey of 21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane]?

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

What are the key properties of 21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane]?

21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-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 21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-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-10,1'-cyclopentane] is sourced from PubChem (CID 171720444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).