2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]

C64H46S — CID 166995957

IUPAC2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6cccc(-c7ccccc7)c6)c5)c4)cc32)c2ccccc21
InChIInChI=1S/C64H46S/c1-63(2)55-28-9-11-30-57(55)64(58-31-12-10-29-56(58)63)59-32-13-14-33-61(59)65-62-35-34-51(42-60(62)64)47-24-17-27-50(38-47)54-40-52(48-25-15-22-45(36-48)43-18-5-3-6-19-43)39-53(41-54)49-26-16-23-46(37-49)44-20-7-4-8-21-44/h3-42H,1-2H3
InChIKeyRLCPISDFTBDRME-UHFFFAOYSA-N
MW847.14 g/mol
LogP17.18
Rot. Bonds6

About 2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]

2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene] (PubChem CID 166995957) has the molecular formula C64H46S and a molecular weight of 847.14 g/mol. Its IUPAC name is 2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene].

Molecular Properties

Compound Name2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
PubChem CID166995957
Molecular FormulaC64H46S
Molecular Weight847.14 g/mol
Exact Mass846.33
IUPAC Name2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6cccc(-c7ccccc7)c6)c5)c4)cc32)c2ccccc21
InChIInChI=1S/C64H46S/c1-63(2)55-28-9-11-30-57(55)64(58-31-12-10-29-56(58)63)59-32-13-14-33-61(59)65-62-35-34-51(42-60(62)64)47-24-17-27-50(38-47)54-40-52(48-25-15-22-45(36-48)43-18-5-3-6-19-43)39-53(41-54)49-26-16-23-46(37-49)44-20-7-4-8-21-44/h3-42H,1-2H3
InChIKeyRLCPISDFTBDRME-UHFFFAOYSA-N
XLogP17.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.14
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene] with MolForge

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Related Compounds

2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146494909
4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)pyridine
CID 146495369
1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]
CID 159876269
2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline
CID 146495575
2-(3-bromophenyl)-9,9-dimethylthioxanthene
CID 166679111
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 166995817
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876
2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135139965
3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]
CID 118698488

Frequently Asked Questions

What is the IUPAC name of 2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]?
The IUPAC name of 2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene] (CID 166995957) is 2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene].
What is the SMILES notation for 2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]?
The canonical SMILES for 2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene] is CC1(C)c2ccccc2C2(c3ccccc3Sc3ccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6cccc(-c7ccccc7)c6)c5)c4)cc32)c2ccccc21.
What is the InChIKey of 2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]?
The InChIKey is RLCPISDFTBDRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46S/c1-63(2)55-28-9-11-30-57(55)64(58-31-12-10-29-56(58)63)59-32-13-14-33-61(59)65-62-35-34-51(42-60(62)64)47-24-17-27-50(38-47)54-40-52(48-25-15-22-45(36-48)43-18-5-3-6-19-43)39-53(41-54)49-26-16-23-46(37-49)44-20-7-4-8-21-44/h3-42H,1-2H3.
What are the key properties of 2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]?
2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene] has a molecular weight of 847.14 g/mol, XLogP of 17.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene] is sourced from PubChem (CID 166995957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).