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]

C51H42BNO2 — CID 158671806

IUPAC10-(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]
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc3c1B2c1ccc(C(C)(C)C)cc1O3
InChIInChI=1S/C51H42BNO2/c1-49(2,3)31-23-25-40-44(27-31)54-46-29-33(30-47-48(46)52(40)41-26-24-32(50(4,5)6)28-45(41)55-47)53-42-21-13-11-19-38(42)51(39-20-12-14-22-43(39)53)36-17-9-7-15-34(36)35-16-8-10-18-37(35)51/h7-30H,1-6H3
InChIKeyQGJUFWXZFSEHJW-UHFFFAOYSA-N
MW711.71 g/mol
LogP11.16
Rot. Bonds1

About 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]

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] (PubChem CID 158671806) has the molecular formula C51H42BNO2 and a molecular weight of 711.71 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name10-(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]
PubChem CID158671806
Molecular FormulaC51H42BNO2
Molecular Weight711.71 g/mol
Exact Mass711.33
IUPAC Name10-(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]
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc3c1B2c1ccc(C(C)(C)C)cc1O3
InChIInChI=1S/C51H42BNO2/c1-49(2,3)31-23-25-40-44(27-31)54-46-29-33(30-47-48(46)52(40)41-26-24-32(50(4,5)6)28-45(41)55-47)53-42-21-13-11-19-38(42)51(39-20-12-14-22-43(39)53)36-17-9-7-15-34(36)35-16-8-10-18-37(35)51/h7-30H,1-6H3
InChIKeyQGJUFWXZFSEHJW-UHFFFAOYSA-N
XLogP11.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.71
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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] 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)-9,9-diphenylacridine
CID 160797935
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)phenothiazine
CID 160797933
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
9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene
CID 171745488
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
4,11,18-tritert-butyl-8,14-bis(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(20),16,18-nonaene
CID 164715455
5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-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 164715336
33-tert-butyl-N,N,16,22,30,36-hexakis-phenylspiro[26-oxa-16,22,30,36-tetraza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine;33-tert-butyl-N,N,16,30,36-pentakis-phenylspiro[22,26-dioxa-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine;33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine
CID 165028226
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[1,8-di(spiro[acridine-9,9'-fluorene]-10-yl)carbazol-9-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-nonaene
CID 170546681
4,11-ditert-butyl-8-(4-tert-butylphenyl)-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(21),10,12,15,17,19-nonaene
CID 164715291
33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine
CID 164764395
11-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 170546536

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CC(C)(C)c1ccc2c(c1)Oc1cc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc3c1B2c1ccc(C(C)(C)C)cc1O3.
What is the InChIKey of 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]?
The InChIKey is QGJUFWXZFSEHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42BNO2/c1-49(2,3)31-23-25-40-44(27-31)54-46-29-33(30-47-48(46)52(40)41-26-24-32(50(4,5)6)28-45(41)55-47)53-42-21-13-11-19-38(42)51(39-20-12-14-22-43(39)53)36-17-9-7-15-34(36)35-16-8-10-18-37(35)51/h7-30H,1-6H3.
What are the key properties of 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]?
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] has a molecular weight of 711.71 g/mol, XLogP of 11.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 158671806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).