[7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane

C72H100S3Si2 — CID 102025480

IUPAC[7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3cc4sc5cc(-c6ccc7c(c6)C(CC(CC)CCCC)(CC(CC)CCCC)c6cc([Si](C)(C)C)ccc6-7)sc5c4s3)ccc2-c2ccc([Si](C)(C)C)cc21
InChIInChI=1S/C72H100S3Si2/c1-15-23-27-49(19-5)45-71(46-50(20-6)28-24-16-2)61-39-53(31-35-57(61)59-37-33-55(41-63(59)71)76(9,10)11)65-43-67-69(74-65)70-68(73-67)44-66(75-70)54-32-36-58-60-38-34-56(77(12,13)14)42-64(60)72(62(58)40-54,47-51(21-7)29-25-17-3)48-52(22-8)30-26-18-4/h31-44,49-52H,15-30,45-48H2,1-14H3
InChIKeyCJCCUKFDSBRMBI-UHFFFAOYSA-N
MW1117.96 g/mol
LogP23.56
Rot. Bonds28

About [7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane

[7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane (PubChem CID 102025480) has the molecular formula C72H100S3Si2 and a molecular weight of 1117.96 g/mol. Its IUPAC name is [7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane.

Molecular Properties

Compound Name[7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane
PubChem CID102025480
Molecular FormulaC72H100S3Si2
Molecular Weight1117.96 g/mol
Exact Mass1116.65
IUPAC Name[7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3cc4sc5cc(-c6ccc7c(c6)C(CC(CC)CCCC)(CC(CC)CCCC)c6cc([Si](C)(C)C)ccc6-7)sc5c4s3)ccc2-c2ccc([Si](C)(C)C)cc21
InChIInChI=1S/C72H100S3Si2/c1-15-23-27-49(19-5)45-71(46-50(20-6)28-24-16-2)61-39-53(31-35-57(61)59-37-33-55(41-63(59)71)76(9,10)11)65-43-67-69(74-65)70-68(73-67)44-66(75-70)54-32-36-58-60-38-34-56(77(12,13)14)42-64(60)72(62(58)40-54,47-51(21-7)29-25-17-3)48-52(22-8)30-26-18-4/h31-44,49-52H,15-30,45-48H2,1-14H3
InChIKeyCJCCUKFDSBRMBI-UHFFFAOYSA-N
XLogP23.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.96
LogP ≤ 523.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane with MolForge

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Related Compounds

2-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479734
2-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479733
2,7-bis(4-bromophenyl)-9,9-bis(2-ethylhexyl)fluorene
CID 86093242
2,7-bis[4-[9,9-bis(2-ethylhexyl)fluoren-2-yl]phenyl]-9,9-bis(2-ethylhexyl)fluorene
CID 101111092
5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500506
4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 90352299
[4-[7-(4-benzoylphenyl)-9,9-bis(2-ethylhexyl)fluoren-2-yl]phenyl]-phenylmethanone
CID 71131328
2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one
CID 20751967
4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole
CID 101488228
2-(4-tert-butylphenyl)-5-[4-[(E)-2-[7-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,4-oxadiazole
CID 101168888
9-[9,9-bis(2-ethylhexyl)fluoren-2-yl]anthracene
CID 101402218
9-ethyl-3-[7-(9-ethylcarbazol-3-yl)-9,9-bis(2-ethylhexyl)fluoren-2-yl]carbazole
CID 101417664

Frequently Asked Questions

What is the IUPAC name of [7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane?
The IUPAC name of [7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane (CID 102025480) is [7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane.
What is the SMILES notation for [7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane?
The canonical SMILES for [7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3cc4sc5cc(-c6ccc7c(c6)C(CC(CC)CCCC)(CC(CC)CCCC)c6cc([Si](C)(C)C)ccc6-7)sc5c4s3)ccc2-c2ccc([Si](C)(C)C)cc21.
What is the InChIKey of [7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane?
The InChIKey is CJCCUKFDSBRMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H100S3Si2/c1-15-23-27-49(19-5)45-71(46-50(20-6)28-24-16-2)61-39-53(31-35-57(61)59-37-33-55(41-63(59)71)76(9,10)11)65-43-67-69(74-65)70-68(73-67)44-66(75-70)54-32-36-58-60-38-34-56(77(12,13)14)42-64(60)72(62(58)40-54,47-51(21-7)29-25-17-3)48-52(22-8)30-26-18-4/h31-44,49-52H,15-30,45-48H2,1-14H3.
What are the key properties of [7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane?
[7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane has a molecular weight of 1117.96 g/mol, XLogP of 23.56, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane is sourced from PubChem (CID 102025480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).