4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]

C60H36O2Si — CID 140961239

IUPAC4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]
SMILESc1ccc2c(c1)Oc1ccccc1[Si]21c2ccccc2Oc2c(-c3ccc4c(c3)c3cccc5c3-c3c(cccc3c3ccccc34)c3ccccc3c3ccccc53)cccc21
InChIInChI=1S/C60H36O2Si/c1-4-19-42-39(16-1)40-17-2-5-20-43(40)48-25-14-26-49-50-36-37(34-35-45(50)41-18-3-6-21-44(41)47-24-13-23-46(42)58(47)59(48)49)38-22-15-33-57-60(38)62-53-29-9-12-32-56(53)63(57)54-30-10-7-27-51(54)61-52-28-8-11-31-55(52)63/h1-36H/b40-39-,45-41-,46-42-,47-44-,48-43-,50-49-,59-58-
InChIKeyPEVRJXGPRXKBLD-QAGROXFBSA-N
MW817.03 g/mol
LogP13.53
Rot. Bonds1

About 4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]

4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline] (PubChem CID 140961239) has the molecular formula C60H36O2Si and a molecular weight of 817.03 g/mol. Its IUPAC name is 4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline].

Molecular Properties

Compound Name4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]
PubChem CID140961239
Molecular FormulaC60H36O2Si
Molecular Weight817.03 g/mol
Exact Mass816.25
IUPAC Name4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]
SMILESc1ccc2c(c1)Oc1ccccc1[Si]21c2ccccc2Oc2c(-c3ccc4c(c3)c3cccc5c3-c3c(cccc3c3ccccc34)c3ccccc3c3ccccc53)cccc21
InChIInChI=1S/C60H36O2Si/c1-4-19-42-39(16-1)40-17-2-5-20-43(40)48-25-14-26-49-50-36-37(34-35-45(50)41-18-3-6-21-44(41)47-24-13-23-46(42)58(47)59(48)49)38-22-15-33-57-60(38)62-53-29-9-12-32-56(53)63(57)54-30-10-7-27-51(54)61-52-28-8-11-31-55(52)63/h1-36H/b40-39-,45-41-,46-42-,47-44-,48-43-,50-49-,59-58-
InChIKeyPEVRJXGPRXKBLD-QAGROXFBSA-N
XLogP13.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.03
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

20-(6-triphenylen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
CID 90336882
11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene
CID 137492492
N-[4-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 140872024
9-[3-(4-dibenzofuran-2-yl-10-naphthalen-1-ylbenzo[b][1,4]benzoxasilin-10-yl)phenyl]carbazole
CID 177291403
1-chloro-8-triphenylen-2-yl-9H-xanthene
CID 138618657
N-[4-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 123565819
N,N-bis(4-phenylphenyl)spiro[benzo[b][1,4]benzoxasiline-10,5'-benzo[b][1]benzosilole]-4-amine
CID 146793729
2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene
CID 159067365
3,9-dimethyl-4-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-9-(trideuteriomethyl)xanthene;10,10-dimethyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzo[b][1,4]benzoxasiline;9,9-dimethyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)thioxanthene;10-methyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10-(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 158633340
4'-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]
CID 171608826
1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin
CID 129224080
14-triphenylen-2-yl-12,18-dioxa-1-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 144879437

Frequently Asked Questions

What is the IUPAC name of 4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]?
The IUPAC name of 4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline] (CID 140961239) is 4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline].
What is the SMILES notation for 4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]?
The canonical SMILES for 4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline] is c1ccc2c(c1)Oc1ccccc1[Si]21c2ccccc2Oc2c(-c3ccc4c(c3)c3cccc5c3-c3c(cccc3c3ccccc34)c3ccccc3c3ccccc53)cccc21.
What is the InChIKey of 4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]?
The InChIKey is PEVRJXGPRXKBLD-QAGROXFBSA-N. The full InChI is InChI=1S/C60H36O2Si/c1-4-19-42-39(16-1)40-17-2-5-20-43(40)48-25-14-26-49-50-36-37(34-35-45(50)41-18-3-6-21-44(41)47-24-13-23-46(42)58(47)59(48)49)38-22-15-33-57-60(38)62-53-29-9-12-32-56(53)63(57)54-30-10-7-27-51(54)61-52-28-8-11-31-55(52)63/h1-36H/b40-39-,45-41-,46-42-,47-44-,48-43-,50-49-,59-58-.
What are the key properties of 4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]?
4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline] has a molecular weight of 817.03 g/mol, XLogP of 13.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline] is sourced from PubChem (CID 140961239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).