2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene

C62H40S — CID 156524622

IUPAC2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene
SMILESc1ccc(C(c2ccccc2)c2ccc3sc4c(-c5ccccc5-c5ccccc5-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cccc4c3c2)cc1
InChIInChI=1S/C62H40S/c1-3-19-40(20-4-1)59(41-21-5-2-6-22-41)42-37-38-58-53(39-42)51-32-17-31-50(61(51)63-58)46-26-10-8-24-44(46)43-23-7-9-25-45(43)49-30-18-36-57-60(49)52-29-13-16-35-56(52)62(57)54-33-14-11-27-47(54)48-28-12-15-34-55(48)62/h1-39,59H
InChIKeyLBZJSKINCPTEQL-UHFFFAOYSA-N
MW817.07 g/mol
LogP16.58
Rot. Bonds6

About 2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene

2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene (PubChem CID 156524622) has the molecular formula C62H40S and a molecular weight of 817.07 g/mol. Its IUPAC name is 2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene
PubChem CID156524622
Molecular FormulaC62H40S
Molecular Weight817.07 g/mol
Exact Mass816.29
IUPAC Name2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene
SMILESc1ccc(C(c2ccccc2)c2ccc3sc4c(-c5ccccc5-c5ccccc5-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cccc4c3c2)cc1
InChIInChI=1S/C62H40S/c1-3-19-40(20-4-1)59(41-21-5-2-6-22-41)42-37-38-58-53(39-42)51-32-17-31-50(61(51)63-58)46-26-10-8-24-44(46)43-23-7-9-25-45(43)49-30-18-36-57-60(49)52-29-13-16-35-56(52)62(57)54-33-14-11-27-47(54)48-28-12-15-34-55(48)62/h1-39,59H
InChIKeyLBZJSKINCPTEQL-UHFFFAOYSA-N
XLogP16.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.07
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-(4-dibenzofuran-2-ylphenyl)-N-phenyl-6-[2-(N-phenylanilino)-9,9'-spirobi[fluorene]-4'-yl]dibenzothiophen-2-amine
CID 164934267
N-dibenzofuran-4-yl-2-[dibenzothiophen-2-yl(phenyl)methyl]-N-phenylspiro[fluorene-9,10'-indeno[1,2-b][1]benzofuran]-4'-amine
CID 170215404
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
7-(9-phenylfluoren-9-yl)-2-[3-[phenyl-(4-phenylphenyl)methyl]phenyl]dibenzothiophene
CID 163455091
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylphenyl)fluoren-2-amine
CID 121391711
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 171444458
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 121381523
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)-9,9'-spirobi[fluorene]-2-amine
CID 121423435
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 166024922
2-N'-dibenzothiophen-2-yl-2-N',4-N,4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915452
2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
CID 167349336

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene?
The IUPAC name of 2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene (CID 156524622) is 2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene.
What is the SMILES notation for 2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene?
The canonical SMILES for 2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene is c1ccc(C(c2ccccc2)c2ccc3sc4c(-c5ccccc5-c5ccccc5-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cccc4c3c2)cc1.
What is the InChIKey of 2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene?
The InChIKey is LBZJSKINCPTEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40S/c1-3-19-40(20-4-1)59(41-21-5-2-6-22-41)42-37-38-58-53(39-42)51-32-17-31-50(61(51)63-58)46-26-10-8-24-44(46)43-23-7-9-25-45(43)49-30-18-36-57-60(49)52-29-13-16-35-56(52)62(57)54-33-14-11-27-47(54)48-28-12-15-34-55(48)62/h1-39,59H.
What are the key properties of 2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene?
2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene has a molecular weight of 817.07 g/mol, XLogP of 16.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene is sourced from PubChem (CID 156524622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).