8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one

C56H34BNO — CID 166591074

IUPAC8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one
SMILESO=c1c2cccc3c2n2c4c(cccc14)C1(c4ccccc4-c4ccccc41)c1cccc(c1-2)B3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C56H34BNO/c59-55-41-25-14-29-47-52(41)58-53-42(55)26-15-31-49(53)57(50-32-16-30-48(54(50)58)56(47)45-27-12-10-23-39(45)40-24-11-13-28-46(40)56)51-43(36-19-6-2-7-20-36)33-38(35-17-4-1-5-18-35)34-44(51)37-21-8-3-9-22-37/h1-34H
InChIKeySYSJPBYOBHVMEK-UHFFFAOYSA-N
MW747.71 g/mol
LogP10.65
Rot. Bonds4

About 8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one

8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one (PubChem CID 166591074) has the molecular formula C56H34BNO and a molecular weight of 747.71 g/mol. Its IUPAC name is 8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one.

Molecular Properties

Compound Name8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one
PubChem CID166591074
Molecular FormulaC56H34BNO
Molecular Weight747.71 g/mol
Exact Mass747.27
IUPAC Name8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one
SMILESO=c1c2cccc3c2n2c4c(cccc14)C1(c4ccccc4-c4ccccc41)c1cccc(c1-2)B3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C56H34BNO/c59-55-41-25-14-29-47-52(41)58-53-42(55)26-15-31-49(53)57(50-32-16-30-48(54(50)58)56(47)45-27-12-10-23-39(45)40-24-11-13-28-46(40)56)51-43(36-19-6-2-7-20-36)33-38(35-17-4-1-5-18-35)34-44(51)37-21-8-3-9-22-37/h1-34H
InChIKeySYSJPBYOBHVMEK-UHFFFAOYSA-N
XLogP10.65
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.71
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one with MolForge

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Related Compounds

8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-14,9'-fluorene]
CID 156738665
15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
CID 171620854
26-methyl-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
CID 177289793
37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]
CID 177290168
14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 156738628
21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene]
CID 177289460
9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]
CID 165164525
20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
CID 177290034
N-phenyl-4-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-18-ylphenyl)aniline
CID 167176382
9,14,26,31-tetra(butan-2-yl)-20-(5-phenylnaphthalen-1-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene]
CID 177290178
CID 168794906
CID 168794906
23,24-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
CID 177289572

Frequently Asked Questions

What is the IUPAC name of 8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one?
The IUPAC name of 8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one (CID 166591074) is 8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one.
What is the SMILES notation for 8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one?
The canonical SMILES for 8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one is O=c1c2cccc3c2n2c4c(cccc14)C1(c4ccccc4-c4ccccc41)c1cccc(c1-2)B3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one?
The InChIKey is SYSJPBYOBHVMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34BNO/c59-55-41-25-14-29-47-52(41)58-53-42(55)26-15-31-49(53)57(50-32-16-30-48(54(50)58)56(47)45-27-12-10-23-39(45)40-24-11-13-28-46(40)56)51-43(36-19-6-2-7-20-36)33-38(35-17-4-1-5-18-35)34-44(51)37-21-8-3-9-22-37/h1-34H.
What are the key properties of 8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one?
8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one has a molecular weight of 747.71 g/mol, XLogP of 10.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one is sourced from PubChem (CID 166591074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).