2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate

C210H158N4O2P4S2Si4 — CID 161341418

IUPAC2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate
SMILESCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1P2c1ccccc1.O.O.S.S.c1ccc(P2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3cc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)ccc32)cc1.c1ccc(P2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3cc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)ccc32)cc1.c1ccc(P2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3cc(N4c5ccccc5Cc5ccccc54)ccc32)cc1
InChIInChI=1S/C57H42NPSi.2C55H38NPSi.C43H32NPSi.2H2O.2H2S/c1-39-30-33-51-49(36-39)57(47-26-14-12-24-45(47)46-25-13-15-27-48(46)57)50-37-40(2)31-34-52(50)58(51)41-32-35-54-56(38-41)60(43-20-8-4-9-21-43,44-22-10-5-11-23-44)55-29-17-16-28-53(55)59(54)42-18-6-3-7-19-42;2*1-4-20-40(21-5-1)57-51-34-18-19-35-53(51)58(41-22-6-2-7-23-41,42-24-8-3-9-25-42)54-38-39(36-37-52(54)57)56-49-32-16-14-30-47(49)55(48-31-15-17-33-50(48)56)45-28-12-10-26-43(45)44-27-11-13-29-46(44)55;1-4-18-35(19-5-1)45-40-26-14-15-27-42(40)46(36-20-6-2-7-21-36,37-22-8-3-9-23-37)43-31-34(28-29-41(43)45)44-38-24-12-10-16-32(38)30-33-17-11-13-25-39(33)44;;;;/h3-38H,1-2H3;2*1-38H;1-29,31H,30H2;4*1H2
InChIKeyMFLCQCMCLAVUFS-UHFFFAOYSA-N
MW3069.97 g/mol
LogP33.55
Rot. Bonds16

About 2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate

2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate (PubChem CID 161341418) has the molecular formula C210H158N4O2P4S2Si4 and a molecular weight of 3069.97 g/mol. Its IUPAC name is 2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate.

Molecular Properties

Compound Name2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate
PubChem CID161341418
Molecular FormulaC210H158N4O2P4S2Si4
Molecular Weight3069.97 g/mol
Exact Mass3066.99
IUPAC Name2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate
SMILESCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1P2c1ccccc1.O.O.S.S.c1ccc(P2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3cc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)ccc32)cc1.c1ccc(P2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3cc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)ccc32)cc1.c1ccc(P2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3cc(N4c5ccccc5Cc5ccccc54)ccc32)cc1
InChIInChI=1S/C57H42NPSi.2C55H38NPSi.C43H32NPSi.2H2O.2H2S/c1-39-30-33-51-49(36-39)57(47-26-14-12-24-45(47)46-25-13-15-27-48(46)57)50-37-40(2)31-34-52(50)58(51)41-32-35-54-56(38-41)60(43-20-8-4-9-21-43,44-22-10-5-11-23-44)55-29-17-16-28-53(55)59(54)42-18-6-3-7-19-42;2*1-4-20-40(21-5-1)57-51-34-18-19-35-53(51)58(41-22-6-2-7-23-41,42-24-8-3-9-25-42)54-38-39(36-37-52(54)57)56-49-32-16-14-30-47(49)55(48-31-15-17-33-50(48)56)45-28-12-10-26-43(45)44-27-11-13-29-46(44)55;1-4-18-35(19-5-1)45-40-26-14-15-27-42(40)46(36-20-6-2-7-21-36,37-22-8-3-9-23-37)43-31-34(28-29-41(43)45)44-38-24-12-10-16-32(38)30-33-17-11-13-25-39(33)44;;;;/h3-38H,1-2H3;2*1-38H;1-29,31H,30H2;4*1H2
InChIKeyMFLCQCMCLAVUFS-UHFFFAOYSA-N
XLogP33.55
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms226
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003069.97
LogP ≤ 533.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate with MolForge

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Related Compounds

6-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-2-phenyl-3H-isoindol-1-one;6-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-phenyl-3H-isoindol-1-one;2-phenyl-6-spiro[acridine-9,9'-fluorene]-10-yl-3H-isoindol-1-one;2-phenyl-6-spiro[acridine-9,9'-xanthene]-10-yl-3H-isoindol-1-one;2-phenyl-6-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-3H-isoindol-1-one
CID 161189686
5,10-diphenyl-10-(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzo[b][1,4]benzazasiline
CID 140886971
3-(9H-acridin-10-yl)-5-[3-(9H-acridin-10-yl)-5-cyanophenyl]benzonitrile;3-[3-cyano-5-(9,9-diphenylacridin-10-yl)phenyl]-5-(9,9-diphenylacridin-10-yl)benzonitrile;3-[3-cyano-5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile;3-[3-cyano-5-(10H-phenazin-5-yl)phenyl]-5-(10H-phenazin-5-yl)benzonitrile;3-(3-cyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-5-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile
CID 158206044
21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-10,10-dimethylspiro[21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]
CID 177278238
7-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-2,4-dimethylisoquinolin-1-one;2,4-dimethyl-7-spiro[acridine-9,9'-fluorene]-10-ylisoquinolin-1-one;2,4-dimethyl-7-spiro[acridine-9,9'-xanthene]-10-ylisoquinolin-1-one;2,4-dimethyl-7-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-ylisoquinolin-1-one;7-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2,4-dimethylisoquinolin-1-one
CID 159453482
2-methyl-10-(4-methylphenyl)-9,9-diphenylacridine
CID 58029188
2,7,10,10-tetramethyl-5'-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[anthracene-9,12'-benzo[b]acridine]
CID 177278200
2',7'-dimethyl-21-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]
CID 177278267
10-[4-(9,10-diphenylacridin-9-yl)phenyl]-2,7-dimethyl-9,9-diphenylacridine
CID 135226075
14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]
CID 177277973
2,7-diphenyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-fluorene]
CID 177278308
12'-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-10-phenylspiro[acridine-9,7'-benzo[c]acridine]
CID 177278380

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate?
The IUPAC name of 2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate (CID 161341418) is 2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate.
What is the SMILES notation for 2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate?
The canonical SMILES for 2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate is Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1P2c1ccccc1.O.O.S.S.c1ccc(P2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3cc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)ccc32)cc1.c1ccc(P2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3cc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)ccc32)cc1.c1ccc(P2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3cc(N4c5ccccc5Cc5ccccc54)ccc32)cc1.
What is the InChIKey of 2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate?
The InChIKey is MFLCQCMCLAVUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42NPSi.2C55H38NPSi.C43H32NPSi.2H2O.2H2S/c1-39-30-33-51-49(36-39)57(47-26-14-12-24-45(47)46-25-13-15-27-48(46)57)50-37-40(2)31-34-52(50)58(51)41-32-35-54-56(38-41)60(43-20-8-4-9-21-43,44-22-10-5-11-23-44)55-29-17-16-28-53(55)59(54)42-18-6-3-7-19-42;2*1-4-20-40(21-5-1)57-51-34-18-19-35-53(51)58(41-22-6-2-7-23-41,42-24-8-3-9-25-42)54-38-39(36-37-52(54)57)56-49-32-16-14-30-47(49)55(48-31-15-17-33-50(48)56)45-28-12-10-26-43(45)44-27-11-13-29-46(44)55;1-4-18-35(19-5-1)45-40-26-14-15-27-42(40)46(36-20-6-2-7-21-36,37-22-8-3-9-23-37)43-31-34(28-29-41(43)45)44-38-24-12-10-16-32(38)30-33-17-11-13-25-39(33)44;;;;/h3-38H,1-2H3;2*1-38H;1-29,31H,30H2;4*1H2.
What are the key properties of 2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate?
2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate has a molecular weight of 3069.97 g/mol, XLogP of 33.55, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene];sulfane;10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)-9H-acridine;bis(10-(5,10,10-triphenylbenzo[b][1,4]benzophosphasilin-2-yl)spiro[acridine-9,9'-fluorene]);dihydrate is sourced from PubChem (CID 161341418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).