N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide

C60H42N2S — CID 174328011

IUPACN'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide
SMILESC=C(/N=C(/N=C(\C)c1cccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)cc2)c1-c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C60H42N2S/c1-40(42-19-6-3-7-20-42)61-59(46-23-10-5-11-24-46)62-41(2)48-27-18-28-49(58(48)45-21-8-4-9-22-45)44-35-33-43(34-36-44)47-37-38-57-55(39-47)60(54-31-16-17-32-56(54)63-57)52-29-14-12-25-50(52)51-26-13-15-30-53(51)60/h3-39H,1H2,2H3/b61-59+,62-41+
InChIKeyXVXYXPIQDQPLTN-ZVRVTJQUSA-N
MW823.08 g/mol
LogP15.44
Rot. Bonds7

About N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide

N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide (PubChem CID 174328011) has the molecular formula C60H42N2S and a molecular weight of 823.08 g/mol. Its IUPAC name is N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide
PubChem CID174328011
Molecular FormulaC60H42N2S
Molecular Weight823.08 g/mol
Exact Mass822.31
IUPAC NameN'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide
SMILESC=C(/N=C(/N=C(\C)c1cccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)cc2)c1-c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C60H42N2S/c1-40(42-19-6-3-7-20-42)61-59(46-23-10-5-11-24-46)62-41(2)48-27-18-28-49(58(48)45-21-8-4-9-22-45)44-35-33-43(34-36-44)47-37-38-57-55(39-47)60(54-31-16-17-32-56(54)63-57)52-29-14-12-25-50(52)51-26-13-15-30-53(51)60/h3-39H,1H2,2H3/b61-59+,62-41+
InChIKeyXVXYXPIQDQPLTN-ZVRVTJQUSA-N
XLogP15.44
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.08
LogP ≤ 515.44
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

1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]
CID 159876269
1-(9,9-diphenylfluoren-4-yl)-N-(1-phenylethenyl)ethanimine
CID 178165620
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-4-(2,3,4,5-tetraphenylphenyl)benzenecarboximidamide
CID 170118544
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
2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152
CID 146184535
CID 146184535
2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
CID 166995957
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
N'-[1-(3-dibenzothiophen-1-ylphenyl)ethenyl]-N-[1-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]ethylidene]benzenecarboximidamide
CID 163620186
N'-[1-[7-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]ethenyl]-3-phenyl-N-[1-(3-phenylphenyl)ethylidene]benzenecarboximidamide
CID 144939324
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907

Frequently Asked Questions

What is the IUPAC name of N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide?
The IUPAC name of N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide (CID 174328011) is N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide.
What is the SMILES notation for N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide?
The canonical SMILES for N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide is C=C(/N=C(/N=C(\C)c1cccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)cc2)c1-c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide?
The InChIKey is XVXYXPIQDQPLTN-ZVRVTJQUSA-N. The full InChI is InChI=1S/C60H42N2S/c1-40(42-19-6-3-7-20-42)61-59(46-23-10-5-11-24-46)62-41(2)48-27-18-28-49(58(48)45-21-8-4-9-22-45)44-35-33-43(34-36-44)47-37-38-57-55(39-47)60(54-31-16-17-32-56(54)63-57)52-29-14-12-25-50(52)51-26-13-15-30-53(51)60/h3-39H,1H2,2H3/b61-59+,62-41+.
What are the key properties of N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide?
N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide has a molecular weight of 823.08 g/mol, XLogP of 15.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide is sourced from PubChem (CID 174328011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).