8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline]

C65H44N2O2Si — CID 140947616

IUPAC8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline]
SMILESCc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ncncc1[Si]21c2ccccc2Oc2ccccc21
InChIInChI=1S/C65H44N2O2Si/c1-43-35-40-55-64(69-65-56(41-66-42-67-65)70(55)53-33-19-17-31-51(53)68-52-32-18-20-34-54(52)70)57(43)49-36-38-50(39-37-49)63-61(47-27-13-5-14-28-47)59(45-23-9-3-10-24-45)58(44-21-7-2-8-22-44)60(46-25-11-4-12-26-46)62(63)48-29-15-6-16-30-48/h2-42H,1H3
InChIKeyVCTDGIJXSAGYAL-UHFFFAOYSA-N
MW913.17 g/mol
LogP14.04
Rot. Bonds7

About 8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline]

8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline] (PubChem CID 140947616) has the molecular formula C65H44N2O2Si and a molecular weight of 913.17 g/mol. Its IUPAC name is 8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline].

Molecular Properties

Compound Name8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline]
PubChem CID140947616
Molecular FormulaC65H44N2O2Si
Molecular Weight913.17 g/mol
Exact Mass912.32
IUPAC Name8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline]
SMILESCc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ncncc1[Si]21c2ccccc2Oc2ccccc21
InChIInChI=1S/C65H44N2O2Si/c1-43-35-40-55-64(69-65-56(41-66-42-67-65)70(55)53-33-19-17-31-51(53)68-52-32-18-20-34-54(52)70)57(43)49-36-38-50(39-37-49)63-61(47-27-13-5-14-28-47)59(45-23-9-3-10-24-45)58(44-21-7-2-8-22-44)60(46-25-11-4-12-26-46)62(63)48-29-15-6-16-30-48/h2-42H,1H3
InChIKeyVCTDGIJXSAGYAL-UHFFFAOYSA-N
XLogP14.04
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.17
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline]?
The IUPAC name of 8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline] (CID 140947616) is 8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline].
What is the SMILES notation for 8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline]?
The canonical SMILES for 8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline] is Cc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ncncc1[Si]21c2ccccc2Oc2ccccc21.
What is the InChIKey of 8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline]?
The InChIKey is VCTDGIJXSAGYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N2O2Si/c1-43-35-40-55-64(69-65-56(41-66-42-67-65)70(55)53-33-19-17-31-51(53)68-52-32-18-20-34-54(52)70)57(43)49-36-38-50(39-37-49)63-61(47-27-13-5-14-28-47)59(45-23-9-3-10-24-45)58(44-21-7-2-8-22-44)60(46-25-11-4-12-26-46)62(63)48-29-15-6-16-30-48/h2-42H,1H3.
What are the key properties of 8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline]?
8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline] has a molecular weight of 913.17 g/mol, XLogP of 14.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline] is sourced from PubChem (CID 140947616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).