[3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane

C48H34N2OSi — CID 123660624

IUPAC[3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccnc(-c4cccc5c4oc4cc6c(cc45)CCc4ccccc4-6)n3)c2)cc1
InChIInChI=1S/C48H34N2OSi/c1-4-16-36(17-5-1)52(37-18-6-2-7-19-37,38-20-8-3-9-21-38)39-22-12-15-35(30-39)45-28-29-49-48(50-45)42-25-13-24-41-44-31-34-27-26-33-14-10-11-23-40(33)43(34)32-46(44)51-47(41)42/h1-25,28-32H,26-27H2
InChIKeyDVXOWLQQIDSRGH-UHFFFAOYSA-N
MW682.90 g/mol
LogP8.85
Rot. Bonds6

About [3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane

[3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane (PubChem CID 123660624) has the molecular formula C48H34N2OSi and a molecular weight of 682.90 g/mol. Its IUPAC name is [3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane.

Molecular Properties

Compound Name[3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
PubChem CID123660624
Molecular FormulaC48H34N2OSi
Molecular Weight682.90 g/mol
Exact Mass682.24
IUPAC Name[3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccnc(-c4cccc5c4oc4cc6c(cc45)CCc4ccccc4-6)n3)c2)cc1
InChIInChI=1S/C48H34N2OSi/c1-4-16-36(17-5-1)52(37-18-6-2-7-19-37,38-20-8-3-9-21-38)39-22-12-15-35(30-39)45-28-29-49-48(50-45)42-25-13-24-41-44-31-34-27-26-33-14-10-11-23-40(33)43(34)32-46(44)51-47(41)42/h1-25,28-32H,26-27H2
InChIKeyDVXOWLQQIDSRGH-UHFFFAOYSA-N
XLogP8.85
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane with MolForge

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Related Compounds

2-dibenzofuran-4-yl-4-(3-pyridin-3-ylphenyl)pyrimidine
CID 155079086
[3-[4-(10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-yl)-6-phenyl-2-pyridinyl]phenyl]-triphenylsilane;[3-[2-(10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-yl)-6-phenylpyrimidin-4-yl]phenyl]-triphenylsilane;10-(2,6-diphenyl-4-pyridinyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 157059372
[6-[4-(10H-benzo[b][1]benzoborinin-5-yl)-3,5-diphenylphenyl]dibenzofuran-2-yl]-triphenylsilane
CID 167695840
4,6-diphenyl-2-[8-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]pyrimidine
CID 166952923
2-phenyl-4-[4-(8-phenyldibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850254
2-dibenzofuran-4-yl-4-phenyl-6-triphenylen-2-ylpyrimidine
CID 129223980
[3-[4-dibenzofuran-4-yl-6-(4-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 176837812
2-[3,5-di(dibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine
CID 130262741
[3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane
CID 168836422
[3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane
CID 168836375
2-[2-[8-(9,10-dihydrophenanthren-2-yl)dibenzofuran-1-yl]phenyl]-4-[8-[9-[4-[2-(8-phenanthren-2-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 155470912
2,4-di(dibenzofuran-2-yl)pyrimidine
CID 121340967

Frequently Asked Questions

What is the IUPAC name of [3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane?
The IUPAC name of [3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane (CID 123660624) is [3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane.
What is the SMILES notation for [3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane?
The canonical SMILES for [3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccnc(-c4cccc5c4oc4cc6c(cc45)CCc4ccccc4-6)n3)c2)cc1.
What is the InChIKey of [3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane?
The InChIKey is DVXOWLQQIDSRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2OSi/c1-4-16-36(17-5-1)52(37-18-6-2-7-19-37,38-20-8-3-9-21-38)39-22-12-15-35(30-39)45-28-29-49-48(50-45)42-25-13-24-41-44-31-34-27-26-33-14-10-11-23-40(33)43(34)32-46(44)51-47(41)42/h1-25,28-32H,26-27H2.
What are the key properties of [3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane?
[3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane has a molecular weight of 682.90 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyrimidin-4-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 123660624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).