4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene

C44H34SSi2 — CID 171742610

IUPAC4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene
SMILESC[Si]1(C)c2ccccc2-c2c1ccc1c3c(ccc21)[Si](C)(C)c1cc(-c2cccc(-c4cccc5c4sc4ccccc45)c2)ccc1-3
InChIInChI=1S/C44H34SSi2/c1-46(2)38-18-8-6-14-35(38)42-32-22-24-40-43(33(32)21-23-39(42)46)36-20-19-28(26-41(36)47(40,3)4)27-11-9-12-29(25-27)30-15-10-16-34-31-13-5-7-17-37(31)45-44(30)34/h5-26H,1-4H3
InChIKeyJTIJNIFQWVDRPV-UHFFFAOYSA-N
MW651.00 g/mol
LogP10.15
Rot. Bonds2

About 4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene

4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene (PubChem CID 171742610) has the molecular formula C44H34SSi2 and a molecular weight of 651.00 g/mol. Its IUPAC name is 4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene
PubChem CID171742610
Molecular FormulaC44H34SSi2
Molecular Weight651.00 g/mol
Exact Mass650.19
IUPAC Name4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene
SMILESC[Si]1(C)c2ccccc2-c2c1ccc1c3c(ccc21)[Si](C)(C)c1cc(-c2cccc(-c4cccc5c4sc4ccccc45)c2)ccc1-3
InChIInChI=1S/C44H34SSi2/c1-46(2)38-18-8-6-14-35(38)42-32-22-24-40-43(33(32)21-23-39(42)46)36-20-19-28(26-41(36)47(40,3)4)27-11-9-12-29(25-27)30-15-10-16-34-31-13-5-7-17-37(31)45-44(30)34/h5-26H,1-4H3
InChIKeyJTIJNIFQWVDRPV-UHFFFAOYSA-N
XLogP10.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.00
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene with MolForge

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Related Compounds

4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
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4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-[3-[9,10-diphenyl-6-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261884
2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine
CID 154010703
N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine
CID 168768964
N-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine
CID 168768948
4-[3-[9-phenyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261875
2-[4-(4-dibenzothiophen-2-yl-2-methylphenyl)-3,7,7-trimethylnaphtho[2,1-b][1]benzosilol-9-yl]dibenzothiophene
CID 163721683
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
9,9-dimethyl-N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-amine
CID 161327536

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene?
The IUPAC name of 4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene (CID 171742610) is 4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene.
What is the SMILES notation for 4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene?
The canonical SMILES for 4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene is C[Si]1(C)c2ccccc2-c2c1ccc1c3c(ccc21)[Si](C)(C)c1cc(-c2cccc(-c4cccc5c4sc4ccccc45)c2)ccc1-3.
What is the InChIKey of 4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene?
The InChIKey is JTIJNIFQWVDRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34SSi2/c1-46(2)38-18-8-6-14-35(38)42-32-22-24-40-43(33(32)21-23-39(42)46)36-20-19-28(26-41(36)47(40,3)4)27-11-9-12-29(25-27)30-15-10-16-34-31-13-5-7-17-37(31)45-44(30)34/h5-26H,1-4H3.
What are the key properties of 4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene?
4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene has a molecular weight of 651.00 g/mol, XLogP of 10.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(9,9,21,21-tetramethyl-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)phenyl]dibenzothiophene is sourced from PubChem (CID 171742610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).