2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole

C100H92Si3 — CID 123185243

IUPAC2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole
SMILESCC12CCCCC1(C)[Si](c1ccccc1)(c1ccccc1)c1ccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccc7c(c6)C6(C)CCCCC6(C)[Si]7(c6ccccc6)c6ccccc6)cc(-c6ccc7c(c6)C6(C)CCCCC6(C)[Si]7(c6ccccc6)c6ccccc6)c6ccc3c4c56)cc12
InChIInChI=1S/C100H92Si3/c1-95-58-28-31-61-98(95,4)101(73-36-16-8-17-37-73,74-38-18-9-19-39-74)90-55-48-70(64-87(90)95)84-67-83(69-34-14-7-15-35-69)79-51-52-81-85(71-49-56-91-88(65-71)96(2)59-29-32-62-99(96,5)102(91,75-40-20-10-21-41-75)76-42-22-11-23-43-76)68-86(82-54-53-80(84)93(79)94(81)82)72-50-57-92-89(66-72)97(3)60-30-33-63-100(97,6)103(92,77-44-24-12-25-45-77)78-46-26-13-27-47-78/h7-27,34-57,64-68H,28-33,58-63H2,1-6H3
InChIKeyIYVSDLXGFIFLHU-UHFFFAOYSA-N
MW1378.09 g/mol
LogP20.48
Rot. Bonds10

About 2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole

2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole (PubChem CID 123185243) has the molecular formula C100H92Si3 and a molecular weight of 1378.09 g/mol. Its IUPAC name is 2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole.

Molecular Properties

Compound Name2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole
PubChem CID123185243
Molecular FormulaC100H92Si3
Molecular Weight1378.09 g/mol
Exact Mass1376.65
IUPAC Name2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole
SMILESCC12CCCCC1(C)[Si](c1ccccc1)(c1ccccc1)c1ccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccc7c(c6)C6(C)CCCCC6(C)[Si]7(c6ccccc6)c6ccccc6)cc(-c6ccc7c(c6)C6(C)CCCCC6(C)[Si]7(c6ccccc6)c6ccccc6)c6ccc3c4c56)cc12
InChIInChI=1S/C100H92Si3/c1-95-58-28-31-61-98(95,4)101(73-36-16-8-17-37-73,74-38-18-9-19-39-74)90-55-48-70(64-87(90)95)84-67-83(69-34-14-7-15-35-69)79-51-52-81-85(71-49-56-91-88(65-71)96(2)59-29-32-62-99(96,5)102(91,75-40-20-10-21-41-75)76-42-22-11-23-43-76)68-86(82-54-53-80(84)93(79)94(81)82)72-50-57-92-89(66-72)97(3)60-30-33-63-100(97,6)103(92,77-44-24-12-25-45-77)78-46-26-13-27-47-78/h7-27,34-57,64-68H,28-33,58-63H2,1-6H3
InChIKeyIYVSDLXGFIFLHU-UHFFFAOYSA-N
XLogP20.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001378.09
LogP ≤ 520.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole with MolForge

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Related Compounds

2-[10,22-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5,7,9,11,13(26),14,17,19,21,23-tridecaenyl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole;2-[10,22-bis(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5,7,9,11,13(26),14,17,19,21,23-tridecaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole;8-[10,22-bis(5a,9a-dimethyl-6,7,8,9-tetrahydrodibenzothiophen-2-yl)-3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5,7,9,11,13(26),14,17,19,21,23-tridecaenyl]-4a,9b-dimethyl-1,2,3,4-tetrahydrodibenzothiophene
CID 159082106
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene
CID 156675142
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene
CID 88981001
1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
CID 59391073
benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene
CID 165101849
1-(4-fluorophenyl)-3,6,8-triphenylpyrene
CID 59391144
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene
CID 170778813

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole?
The IUPAC name of 2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole (CID 123185243) is 2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole.
What is the SMILES notation for 2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole?
The canonical SMILES for 2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole is CC12CCCCC1(C)[Si](c1ccccc1)(c1ccccc1)c1ccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccc7c(c6)C6(C)CCCCC6(C)[Si]7(c6ccccc6)c6ccccc6)cc(-c6ccc7c(c6)C6(C)CCCCC6(C)[Si]7(c6ccccc6)c6ccccc6)c6ccc3c4c56)cc12.
What is the InChIKey of 2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole?
The InChIKey is IYVSDLXGFIFLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H92Si3/c1-95-58-28-31-61-98(95,4)101(73-36-16-8-17-37-73,74-38-18-9-19-39-74)90-55-48-70(64-87(90)95)84-67-83(69-34-14-7-15-35-69)79-51-52-81-85(71-49-56-91-88(65-71)96(2)59-29-32-62-99(96,5)102(91,75-40-20-10-21-41-75)76-42-22-11-23-43-76)68-86(82-54-53-80(84)93(79)94(81)82)72-50-57-92-89(66-72)97(3)60-30-33-63-100(97,6)103(92,77-44-24-12-25-45-77)78-46-26-13-27-47-78/h7-27,34-57,64-68H,28-33,58-63H2,1-6H3.
What are the key properties of 2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole?
2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole has a molecular weight of 1378.09 g/mol, XLogP of 20.48, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole is sourced from PubChem (CID 123185243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).