CID 146184535

C68H47NS — CID 146184535

IUPAC—
SMILESC=C/C(=C\C(=N\Cc1ccccc1)c1cccc(-c2ccccc2)c1)c1ccccc1-c1ccc2c(c1)C1(c3ccccc3S2)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21
InChIInChI=1S/C68H47NS/c1-2-47(44-64(69-45-46-22-5-3-6-23-46)51-27-21-26-49(42-51)48-24-7-4-8-25-48)52-28-9-10-29-53(52)50-40-41-66-63(43-50)68(62-38-19-20-39-65(62)70-66)60-36-17-15-34-58(60)67(59-35-16-18-37-61(59)68)56-32-13-11-30-54(56)55-31-12-14-33-57(55)67/h2-44H,1,45H2/b47-44+,69-64-
InChIKeyMFBVBKDAUJLOIA-NILOMSLMSA-N
MW910.20 g/mol
LogP16.80
Rot. Bonds8

About CID 146184535

CID 146184535 (PubChem CID 146184535) has the molecular formula C68H47NS and a molecular weight of 910.20 g/mol.

Molecular Properties

Compound NameCID 146184535
PubChem CID146184535
Molecular FormulaC68H47NS
Molecular Weight910.20 g/mol
Exact Mass909.34
IUPAC Name—
SMILESC=C/C(=C\C(=N\Cc1ccccc1)c1cccc(-c2ccccc2)c1)c1ccccc1-c1ccc2c(c1)C1(c3ccccc3S2)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21
InChIInChI=1S/C68H47NS/c1-2-47(44-64(69-45-46-22-5-3-6-23-46)51-27-21-26-49(42-51)48-24-7-4-8-25-48)52-28-9-10-29-53(52)50-40-41-66-63(43-50)68(62-38-19-20-39-65(62)70-66)60-36-17-15-34-58(60)67(59-35-16-18-37-61(59)68)56-32-13-11-30-54(56)55-31-12-14-33-57(55)67/h2-44H,1,45H2/b47-44+,69-64-
InChIKeyMFBVBKDAUJLOIA-NILOMSLMSA-N
XLogP16.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.20
LogP ≤ 516.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide
CID 174328011
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
CID 166995957
1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]
CID 159876269
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
2-phenyl-4-pyridin-2-yl-6-(4-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166737877
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)quinazoline
CID 142469839
2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327024

Frequently Asked Questions

What is the IUPAC name of CID 146184535?
The IUPAC name of CID 146184535 (CID 146184535) is not available.
What is the SMILES notation for CID 146184535?
The canonical SMILES for CID 146184535 is C=C/C(=C\C(=N\Cc1ccccc1)c1cccc(-c2ccccc2)c1)c1ccccc1-c1ccc2c(c1)C1(c3ccccc3S2)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21.
What is the InChIKey of CID 146184535?
The InChIKey is MFBVBKDAUJLOIA-NILOMSLMSA-N. The full InChI is InChI=1S/C68H47NS/c1-2-47(44-64(69-45-46-22-5-3-6-23-46)51-27-21-26-49(42-51)48-24-7-4-8-25-48)52-28-9-10-29-53(52)50-40-41-66-63(43-50)68(62-38-19-20-39-65(62)70-66)60-36-17-15-34-58(60)67(59-35-16-18-37-61(59)68)56-32-13-11-30-54(56)55-31-12-14-33-57(55)67/h2-44H,1,45H2/b47-44+,69-64-.
What are the key properties of CID 146184535?
CID 146184535 has a molecular weight of 910.20 g/mol, XLogP of 16.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146184535 is sourced from PubChem (CID 146184535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).