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]

C55H34BN — CID 156738665

IUPAC8-(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]
SMILESc1ccc(-c2cc(-c3ccccc3)c(B3c4cccc5c4-n4c6c3cccc6c3cccc(c34)C53c4ccccc4-c4ccccc43)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C55H34BN/c1-4-17-35(18-5-1)38-33-43(36-19-6-2-7-20-36)51(44(34-38)37-21-8-3-9-22-37)56-49-31-15-26-42-41-25-14-29-47-52(41)57(53(42)49)54-48(30-16-32-50(54)56)55(47)45-27-12-10-23-39(45)40-24-11-13-28-46(40)55/h1-34H
InChIKeyASDAAFLXZLSGSX-UHFFFAOYSA-N
MW719.70 g/mol
LogP11.29
Rot. Bonds4

About 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]

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] (PubChem CID 156738665) has the molecular formula C55H34BN and a molecular weight of 719.70 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name8-(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]
PubChem CID156738665
Molecular FormulaC55H34BN
Molecular Weight719.70 g/mol
Exact Mass719.28
IUPAC Name8-(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]
SMILESc1ccc(-c2cc(-c3ccccc3)c(B3c4cccc5c4-n4c6c3cccc6c3cccc(c34)C53c4ccccc4-c4ccccc43)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C55H34BN/c1-4-17-35(18-5-1)38-33-43(36-19-6-2-7-20-36)51(44(34-38)37-21-8-3-9-22-37)56-49-31-15-26-42-41-25-14-29-47-52(41)57(53(42)49)54-48(30-16-32-50(54)56)55(47)45-27-12-10-23-39(45)40-24-11-13-28-46(40)55/h1-34H
InChIKeyASDAAFLXZLSGSX-UHFFFAOYSA-N
XLogP11.29
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.70
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Related Compounds

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
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
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
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
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
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
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
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
26-phenyl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14(31),15,17(32),18,20,22,25(30),26,28-pentadecaene
CID 177271722
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[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-14,9'-fluorene]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is c1ccc(-c2cc(-c3ccccc3)c(B3c4cccc5c4-n4c6c3cccc6c3cccc(c34)C53c4ccccc4-c4ccccc43)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 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]?
The InChIKey is ASDAAFLXZLSGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34BN/c1-4-17-35(18-5-1)38-33-43(36-19-6-2-7-20-36)51(44(34-38)37-21-8-3-9-22-37)56-49-31-15-26-42-41-25-14-29-47-52(41)57(53(42)49)54-48(30-16-32-50(54)56)55(47)45-27-12-10-23-39(45)40-24-11-13-28-46(40)55/h1-34H.
What are the key properties of 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]?
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] has a molecular weight of 719.70 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-14,9'-fluorene] is sourced from PubChem (CID 156738665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).