4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide

C60H40N2S — CID 163992716

IUPAC4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1ccc(-c2cccc3sc4ccccc4c23)cc1)c1ccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C60H40N2S/c1-38(40-15-4-3-5-16-40)61-59(44-33-31-43(32-34-44)46-21-14-26-57-58(46)50-20-9-13-25-56(50)63-57)62-39(2)41-27-29-42(30-28-41)45-35-36-55-51(37-45)49-19-8-12-24-54(49)60(55)52-22-10-6-17-47(52)48-18-7-11-23-53(48)60/h3-37H,2H2,1H3/b61-38+,62-59-
InChIKeyUCARMZADVCQJHI-ZAQDKUNNSA-N
MW821.06 g/mol
LogP15.66
Rot. Bonds6

About 4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide

4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide (PubChem CID 163992716) has the molecular formula C60H40N2S and a molecular weight of 821.06 g/mol. Its IUPAC name is 4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
PubChem CID163992716
Molecular FormulaC60H40N2S
Molecular Weight821.06 g/mol
Exact Mass820.29
IUPAC Name4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1ccc(-c2cccc3sc4ccccc4c23)cc1)c1ccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C60H40N2S/c1-38(40-15-4-3-5-16-40)61-59(44-33-31-43(32-34-44)46-21-14-26-57-58(46)50-20-9-13-25-56(50)63-57)62-39(2)41-27-29-42(30-28-41)45-35-36-55-51(37-45)49-19-8-12-24-54(49)60(55)52-22-10-6-17-47(52)48-18-7-11-23-53(48)60/h3-37H,2H2,1H3/b61-38+,62-59-
InChIKeyUCARMZADVCQJHI-ZAQDKUNNSA-N
XLogP15.66
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.06
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[1-(3-dibenzothiophen-1-ylphenyl)ethenyl]-N-[1-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]ethylidene]benzenecarboximidamide
CID 163620186
N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide
CID 174328011
N-(4-dibenzothiophen-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenylaniline
CID 168839664
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-3-spiro[fluorene-9,9'-xanthene]-3-ylaniline
CID 167177079
N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
CID 168839391
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-4-(2,3,4,5-tetraphenylphenyl)benzenecarboximidamide
CID 170118544
N-(1-dibenzofuran-3-ylethylidene)-N'-(1-phenylethenyl)-8-(3-phenylphenyl)dibenzothiophene-1-carboximidamide
CID 163590140
1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene
CID 156734611
2,4-diphenyl-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 156734871
2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 153369265
4-dibenzothiophen-1-yl-6-(3,5-diphenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 153288145
N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide
CID 170153892

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide?
The IUPAC name of 4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide (CID 163992716) is 4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide.
What is the SMILES notation for 4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide?
The canonical SMILES for 4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide is C=C(/N=C(\N=C(/C)c1ccccc1)c1ccc(-c2cccc3sc4ccccc4c23)cc1)c1ccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide?
The InChIKey is UCARMZADVCQJHI-ZAQDKUNNSA-N. The full InChI is InChI=1S/C60H40N2S/c1-38(40-15-4-3-5-16-40)61-59(44-33-31-43(32-34-44)46-21-14-26-57-58(46)50-20-9-13-25-56(50)63-57)62-39(2)41-27-29-42(30-28-41)45-35-36-55-51(37-45)49-19-8-12-24-54(49)60(55)52-22-10-6-17-47(52)48-18-7-11-23-53(48)60/h3-37H,2H2,1H3/b61-38+,62-59-.
What are the key properties of 4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide?
4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide has a molecular weight of 821.06 g/mol, XLogP of 15.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide is sourced from PubChem (CID 163992716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).