8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C52H41BN2 — CID 171720592

IUPAC8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1ccc2c(c1)B1c3ccccc3N(c3ccc4c(c3)C3(CCCC3)c3ccccc3-4)c3cccc(c31)N2c1ccc2c(c1)C1(CCCC1)c1ccccc1-2
InChIInChI=1S/C52H41BN2/c1-3-16-40-36(14-1)38-26-24-34(32-42(38)51(40)28-9-10-29-51)54-46-20-7-5-18-44(46)53-45-19-6-8-21-47(45)55(49-23-13-22-48(54)50(49)53)35-25-27-39-37-15-2-4-17-41(37)52(43(39)33-35)30-11-12-31-52/h1-8,13-27,32-33H,9-12,28-31H2
InChIKeyPSGAPADQXSVPHQ-UHFFFAOYSA-N
MW704.73 g/mol
LogP11.45
Rot. Bonds2

About 8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 171720592) has the molecular formula C52H41BN2 and a molecular weight of 704.73 g/mol. Its IUPAC name is 8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID171720592
Molecular FormulaC52H41BN2
Molecular Weight704.73 g/mol
Exact Mass704.34
IUPAC Name8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1ccc2c(c1)B1c3ccccc3N(c3ccc4c(c3)C3(CCCC3)c3ccccc3-4)c3cccc(c31)N2c1ccc2c(c1)C1(CCCC1)c1ccccc1-2
InChIInChI=1S/C52H41BN2/c1-3-16-40-36(14-1)38-26-24-34(32-42(38)51(40)28-9-10-29-51)54-46-20-7-5-18-44(46)53-45-19-6-8-21-47(45)55(49-23-13-22-48(54)50(49)53)35-25-27-39-37-15-2-4-17-41(37)52(43(39)33-35)30-11-12-31-52/h1-8,13-27,32-33H,9-12,28-31H2
InChIKeyPSGAPADQXSVPHQ-UHFFFAOYSA-N
XLogP11.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-phenyl-14-spiro[cyclopentane-1,9'-fluorene]-2'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171720742
8-phenyl-14-spiro[cyclohexane-1,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171720560
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
15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]
CID 171720664
8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317294
8,14-di(spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171720423
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
8-phenyl-14-spiro[adamantane-2,9'-fluorene]-2'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171579464
11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 171764564
(1'S,4'R,11S)-21-phenyl-15-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]
CID 171720734
8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 171720752
CID 171720452
CID 171720452

Frequently Asked Questions

What is the IUPAC name of 8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 171720592) is 8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1ccc2c(c1)B1c3ccccc3N(c3ccc4c(c3)C3(CCCC3)c3ccccc3-4)c3cccc(c31)N2c1ccc2c(c1)C1(CCCC1)c1ccccc1-2.
What is the InChIKey of 8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is PSGAPADQXSVPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BN2/c1-3-16-40-36(14-1)38-26-24-34(32-42(38)51(40)28-9-10-29-51)54-46-20-7-5-18-44(46)53-45-19-6-8-21-47(45)55(49-23-13-22-48(54)50(49)53)35-25-27-39-37-15-2-4-17-41(37)52(43(39)33-35)30-11-12-31-52/h1-8,13-27,32-33H,9-12,28-31H2.
What are the key properties of 8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 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 8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 171720592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).