10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene]

C80H51BN2O — CID 140728571

IUPAC10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene]
SMILESc1ccc(-c2cccc(-c3ccccc3)c2B2c3ccc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3Oc3cc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)ccc32)cc1
InChIInChI=1S/C80H51BN2O/c1-3-24-52(25-4-1)56-32-23-33-57(53-26-5-2-6-27-53)78(56)81-70-48-46-54(82-72-42-19-15-38-66(72)79(67-39-16-20-43-73(67)82)62-34-11-7-28-58(62)59-29-8-12-35-63(59)79)50-76(70)84-77-51-55(47-49-71(77)81)83-74-44-21-17-40-68(74)80(69-41-18-22-45-75(69)83)64-36-13-9-30-60(64)61-31-10-14-37-65(61)80/h1-51H
InChIKeyAEQGSYGAMXSTLX-UHFFFAOYSA-N
MW1067.11 g/mol
LogP17.94
Rot. Bonds5

About 10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene]

10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene] (PubChem CID 140728571) has the molecular formula C80H51BN2O and a molecular weight of 1067.11 g/mol. Its IUPAC name is 10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene].

Molecular Properties

Compound Name10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene]
PubChem CID140728571
Molecular FormulaC80H51BN2O
Molecular Weight1067.11 g/mol
Exact Mass1066.41
IUPAC Name10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene]
SMILESc1ccc(-c2cccc(-c3ccccc3)c2B2c3ccc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3Oc3cc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)ccc32)cc1
InChIInChI=1S/C80H51BN2O/c1-3-24-52(25-4-1)56-32-23-33-57(53-26-5-2-6-27-53)78(56)81-70-48-46-54(82-72-42-19-15-38-66(72)79(67-39-16-20-43-73(67)82)62-34-11-7-28-58(62)59-29-8-12-35-63(59)79)50-76(70)84-77-51-55(47-49-71(77)81)83-74-44-21-17-40-68(74)80(69-41-18-22-45-75(69)83)64-36-13-9-30-60(64)61-31-10-14-37-65(61)80/h1-51H
InChIKeyAEQGSYGAMXSTLX-UHFFFAOYSA-N
XLogP17.94
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.11
LogP ≤ 517.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene] with MolForge

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Related Compounds

10-(5,17-ditert-butyl-8,14-dioxa-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-11-yl)spiro[acridine-9,9'-fluorene]
CID 158671806
14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 172518582
5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 164715242
5-[2-(7'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 154590924
5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 142513835
CID 148566155
CID 148566155
10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]spiro[acridine-9,9'-xanthene]
CID 140835374
CID 146495452
CID 146495452
10-(10,10-diphenylbenzo[b][1,4]benzoxastannin-3-yl)spiro[acridine-9,9'-fluorene]
CID 144851745
10-(5,17-ditert-butyl-8,14-dioxa-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-11-yl)-9,9-diphenylacridine
CID 160797935
CID 144851814
CID 144851814
9,9-diphenyl-10-[6-(4,6,11-triphenylnaphtho[2,3-b][1]benzoborol-5-yl)-9,9'-spirobi[fluorene]-2-yl]acridine
CID 164709122

Frequently Asked Questions

What is the IUPAC name of 10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene]?
The IUPAC name of 10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene] (CID 140728571) is 10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene].
What is the SMILES notation for 10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene]?
The canonical SMILES for 10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene] is c1ccc(-c2cccc(-c3ccccc3)c2B2c3ccc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3Oc3cc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)ccc32)cc1.
What is the InChIKey of 10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene]?
The InChIKey is AEQGSYGAMXSTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H51BN2O/c1-3-24-52(25-4-1)56-32-23-33-57(53-26-5-2-6-27-53)78(56)81-70-48-46-54(82-72-42-19-15-38-66(72)79(67-39-16-20-43-73(67)82)62-34-11-7-28-58(62)59-29-8-12-35-63(59)79)50-76(70)84-77-51-55(47-49-71(77)81)83-74-44-21-17-40-68(74)80(69-41-18-22-45-75(69)83)64-36-13-9-30-60(64)61-31-10-14-37-65(61)80/h1-51H.
What are the key properties of 10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene]?
10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene] has a molecular weight of 1067.11 g/mol, XLogP of 17.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 140728571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).