[3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane

C44H32O2Si — CID 174116299

IUPAC[3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane
SMILESCc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4c5c(c3)Oc3ccccc3C5c3ccccc3O4)c2)c1
InChIInChI=1S/C44H32O2Si/c1-30-14-12-20-35(26-30)47(33-16-4-2-5-17-33,34-18-6-3-7-19-34)36-21-13-15-31(27-36)32-28-41-44-42(29-32)46-40-25-11-9-23-38(40)43(44)37-22-8-10-24-39(37)45-41/h2-29,43H,1H3
InChIKeyQUVONTZHMSSTDG-UHFFFAOYSA-N
MW620.82 g/mol
LogP8.43
Rot. Bonds5

About [3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane

[3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane (PubChem CID 174116299) has the molecular formula C44H32O2Si and a molecular weight of 620.82 g/mol. Its IUPAC name is [3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane.

Molecular Properties

Compound Name[3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane
PubChem CID174116299
Molecular FormulaC44H32O2Si
Molecular Weight620.82 g/mol
Exact Mass620.22
IUPAC Name[3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane
SMILESCc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4c5c(c3)Oc3ccccc3C5c3ccccc3O4)c2)c1
InChIInChI=1S/C44H32O2Si/c1-30-14-12-20-35(26-30)47(33-16-4-2-5-17-33,34-18-6-3-7-19-34)36-21-13-15-31(27-36)32-28-41-44-42(29-32)46-40-25-11-9-23-38(40)43(44)37-22-8-10-24-39(37)45-41/h2-29,43H,1H3
InChIKeyQUVONTZHMSSTDG-UHFFFAOYSA-N
XLogP8.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-[diphenyl-(3-phenylphenyl)silyl]-5-methylphenyl]-diphenyl-(3-phenylphenyl)silane
CID 170660172
8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 22895103
[3-[4-phenoxazin-10-yl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 153495105
3-phenyl-9H-xanthen-9-ol
CID 15685341
[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane
CID 170520535
[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane
CID 170925366
methanamine;1-methyl-3-phenylbenzene
CID 145414985
1-(3,5-diphenylphenyl)-3-(3-methylphenyl)-5-phenylbenzene
CID 123283333
1-(3-methylphenyl)-3-phenyl-5-(3-phenylphenyl)benzene
CID 123280286
cyclopenta-1,3-dien-1-yl-(3-methylphenyl)-diphenylsilane
CID 21188975
(3-carbazol-9-ylphenyl)-[4-[2-methyl-4-[[4-[3-[methyl(diphenyl)silyl]phenyl]phenyl]-diphenylsilyl]phenyl]phenyl]-(3-methylphenyl)-phenylsilane
CID 174047665
[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-triphenylsilane
CID 162701574

Frequently Asked Questions

What is the IUPAC name of [3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane?
The IUPAC name of [3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane (CID 174116299) is [3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane.
What is the SMILES notation for [3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane?
The canonical SMILES for [3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane is Cc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4c5c(c3)Oc3ccccc3C5c3ccccc3O4)c2)c1.
What is the InChIKey of [3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane?
The InChIKey is QUVONTZHMSSTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32O2Si/c1-30-14-12-20-35(26-30)47(33-16-4-2-5-17-33,34-18-6-3-7-19-34)36-21-13-15-31(27-36)32-28-41-44-42(29-32)46-40-25-11-9-23-38(40)43(44)37-22-8-10-24-39(37)45-41/h2-29,43H,1H3.
What are the key properties of [3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane?
[3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane has a molecular weight of 620.82 g/mol, XLogP of 8.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-(3-methylphenyl)-diphenylsilane is sourced from PubChem (CID 174116299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).