3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]

C72H48Si — CID 20710018

IUPAC3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]
SMILESc1ccc(-c2ccc(-c3ccc4c(c3)[Si]3(c5cc(-c6ccc(-c7ccccc7)cc6)ccc5-4)c4cc(-c5ccc(-c6ccccc6)cc5)ccc4-c4ccc(-c5ccc(-c6ccccc6)cc5)cc43)cc2)cc1
InChIInChI=1S/C72H48Si/c1-5-13-49(14-6-1)53-21-29-57(30-22-53)61-37-41-65-66-42-38-62(58-31-23-54(24-32-58)50-15-7-2-8-16-50)46-70(66)73(69(65)45-61)71-47-63(59-33-25-55(26-34-59)51-17-9-3-10-18-51)39-43-67(71)68-44-40-64(48-72(68)73)60-35-27-56(28-36-60)52-19-11-4-12-20-52/h1-48H
InChIKeyLMRBINCQVQCMOG-UHFFFAOYSA-N
MW941.26 g/mol
LogP16.36
Rot. Bonds8

About 3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]

3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole] (PubChem CID 20710018) has the molecular formula C72H48Si and a molecular weight of 941.26 g/mol. Its IUPAC name is 3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole].

Molecular Properties

Compound Name3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]
PubChem CID20710018
Molecular FormulaC72H48Si
Molecular Weight941.26 g/mol
Exact Mass940.35
IUPAC Name3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]
SMILESc1ccc(-c2ccc(-c3ccc4c(c3)[Si]3(c5cc(-c6ccc(-c7ccccc7)cc6)ccc5-4)c4cc(-c5ccc(-c6ccccc6)cc5)ccc4-c4ccc(-c5ccc(-c6ccccc6)cc5)cc43)cc2)cc1
InChIInChI=1S/C72H48Si/c1-5-13-49(14-6-1)53-21-29-57(30-22-53)61-37-41-65-66-42-38-62(58-31-23-54(24-32-58)50-15-7-2-8-16-50)46-70(66)73(69(65)45-61)71-47-63(59-33-25-55(26-34-59)51-17-9-3-10-18-51)39-43-67(71)68-44-40-64(48-72(68)73)60-35-27-56(28-36-60)52-19-11-4-12-20-52/h1-48H
InChIKeyLMRBINCQVQCMOG-UHFFFAOYSA-N
XLogP16.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.26
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,3'-diphenyl-5,5'-spirobi[benzo[b][1]benzosilole]
CID 132533616
7-phenylspiro[[1]benzosilolo[3,2-b]pyridine-5,5'-benzo[b][1]benzosilole]
CID 59661586
N-phenyl-N-(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine
CID 166025194
N-[4-(5,5-diphenylnaphtho[2,3-b][1]benzosilol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 140719464
11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
CID 135036112
1,2,4-triphenylbenzene
CID 518325
2-[4-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155787135
2-[4-(5,5-dinaphthalen-2-ylbenzo[b][1]benzosilol-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155787337
4-[5,5-dimethyl-3-[4-(N-phenylanilino)phenyl]benzo[b][1]benzosilol-7-yl]-N,N-diphenylaniline;5,5-dimethyl-7-N-phenyl-3-N,3-N-bis(4-phenylphenyl)-7-N-[4-(4-phenylphenyl)phenyl]benzo[b][1]benzosilole-3,7-diamine;3-N,3-N,7-N,7-N,5,5-hexakis-phenylbenzo[b][1]benzosilole-3,7-diamine;3-N,7-N,5,5-tetraphenyl-3-N,7-N-bis(4-phenylphenyl)benzo[b][1]benzosilole-3,7-diamine
CID 157189815
N-[4-[5,5-dimethyl-3-[4-(N-(4-phenylphenyl)anilino)phenyl]benzo[b][1]benzosilol-7-yl]phenyl]-N,4-diphenylaniline;4-[5,5-diphenyl-3-[4-(N-phenylanilino)phenyl]benzo[b][1]benzosilol-7-yl]-N,N-diphenylaniline;5,5-diphenyl-3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)benzo[b][1]benzosilole-3,7-diamine;3-N,7-N,7-N,5,5-pentakis-phenyl-3-N-(4-phenylphenyl)benzo[b][1]benzosilole-3,7-diamine
CID 161337171
3-(4-chlorophenyl)-5,5-dinaphthalen-1-ylbenzo[b][1]benzosilole
CID 155787174
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236

Frequently Asked Questions

What is the IUPAC name of 3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]?
The IUPAC name of 3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole] (CID 20710018) is 3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole].
What is the SMILES notation for 3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]?
The canonical SMILES for 3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole] is c1ccc(-c2ccc(-c3ccc4c(c3)[Si]3(c5cc(-c6ccc(-c7ccccc7)cc6)ccc5-4)c4cc(-c5ccc(-c6ccccc6)cc5)ccc4-c4ccc(-c5ccc(-c6ccccc6)cc5)cc43)cc2)cc1.
What is the InChIKey of 3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]?
The InChIKey is LMRBINCQVQCMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48Si/c1-5-13-49(14-6-1)53-21-29-57(30-22-53)61-37-41-65-66-42-38-62(58-31-23-54(24-32-58)50-15-7-2-8-16-50)46-70(66)73(69(65)45-61)71-47-63(59-33-25-55(26-34-59)51-17-9-3-10-18-51)39-43-67(71)68-44-40-64(48-72(68)73)60-35-27-56(28-36-60)52-19-11-4-12-20-52/h1-48H.
What are the key properties of 3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]?
3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole] has a molecular weight of 941.26 g/mol, XLogP of 16.36, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole] is sourced from PubChem (CID 20710018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).