[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate

C63H51N3O2S — CID 59742262

IUPAC[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate
SMILESCCC(CC(C)(C#N)C(=O)Oc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc1-2)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)cc1
InChIInChI=1S/C63H51N3O2S/c1-5-42(43-24-26-45(27-25-43)59-36-37-60(69-59)65(47-16-8-6-9-17-47)48-18-10-7-11-19-48)40-63(4,41-64)61(67)68-50-33-35-52-51-34-30-46(38-55(51)62(2,3)56(52)39-50)44-28-31-49(32-29-44)66-57-22-14-12-20-53(57)54-21-13-15-23-58(54)66/h6-39,42H,5,40H2,1-4H3
InChIKeyIFBVGDKBXSIWPU-UHFFFAOYSA-N
MW914.19 g/mol
LogP16.97
Rot. Bonds12

About [7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate

[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate (PubChem CID 59742262) has the molecular formula C63H51N3O2S and a molecular weight of 914.19 g/mol. Its IUPAC name is [7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate.

Molecular Properties

Compound Name[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate
PubChem CID59742262
Molecular FormulaC63H51N3O2S
Molecular Weight914.19 g/mol
Exact Mass913.37
IUPAC Name[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate
SMILESCCC(CC(C)(C#N)C(=O)Oc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc1-2)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)cc1
InChIInChI=1S/C63H51N3O2S/c1-5-42(43-24-26-45(27-25-43)59-36-37-60(69-59)65(47-16-8-6-9-17-47)48-18-10-7-11-19-48)40-63(4,41-64)61(67)68-50-33-35-52-51-34-30-46(38-55(51)62(2,3)56(52)39-50)44-28-31-49(32-29-44)66-57-22-14-12-20-53(57)54-21-13-15-23-58(54)66/h6-39,42H,5,40H2,1-4H3
InChIKeyIFBVGDKBXSIWPU-UHFFFAOYSA-N
XLogP16.97
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.19
LogP ≤ 516.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate?
The IUPAC name of [7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate (CID 59742262) is [7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate.
What is the SMILES notation for [7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate?
The canonical SMILES for [7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate is CCC(CC(C)(C#N)C(=O)Oc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc1-2)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)cc1.
What is the InChIKey of [7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate?
The InChIKey is IFBVGDKBXSIWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51N3O2S/c1-5-42(43-24-26-45(27-25-43)59-36-37-60(69-59)65(47-16-8-6-9-17-47)48-18-10-7-11-19-48)40-63(4,41-64)61(67)68-50-33-35-52-51-34-30-46(38-55(51)62(2,3)56(52)39-50)44-28-31-49(32-29-44)66-57-22-14-12-20-53(57)54-21-13-15-23-58(54)66/h6-39,42H,5,40H2,1-4H3.
What are the key properties of [7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate?
[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate has a molecular weight of 914.19 g/mol, XLogP of 16.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl] 2-cyano-2-methyl-4-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]hexanoate is sourced from PubChem (CID 59742262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).