(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile

C55H48F2N2OS — CID 153309693

IUPAC(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile
SMILESC=CCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(/C=C(\C#N)c6ccnc(-c7cccc(F)c7F)c6)cc5)ccc3-4)s2)cc1
InChIInChI=1S/C55H48F2N2OS/c1-4-5-6-7-8-9-10-11-31-60-44-23-19-39(20-24-44)52-27-28-53(61-52)42-22-26-46-45-25-21-40(33-48(45)55(2,3)49(46)34-42)38-17-15-37(16-18-38)32-43(36-58)41-29-30-59-51(35-41)47-13-12-14-50(56)54(47)57/h4,12-30,32-35H,1,5-11,31H2,2-3H3/b43-32+
InChIKeyVIWLSTBYPACXAC-WUGRJRDASA-N
MW823.06 g/mol
LogP15.76
Rot. Bonds16

About (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile

(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile (PubChem CID 153309693) has the molecular formula C55H48F2N2OS and a molecular weight of 823.06 g/mol. Its IUPAC name is (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile
PubChem CID153309693
Molecular FormulaC55H48F2N2OS
Molecular Weight823.06 g/mol
Exact Mass822.35
IUPAC Name(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile
SMILESC=CCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(/C=C(\C#N)c6ccnc(-c7cccc(F)c7F)c6)cc5)ccc3-4)s2)cc1
InChIInChI=1S/C55H48F2N2OS/c1-4-5-6-7-8-9-10-11-31-60-44-23-19-39(20-24-44)52-27-28-53(61-52)42-22-26-46-45-25-21-40(33-48(45)55(2,3)49(46)34-42)38-17-15-37(16-18-38)32-43(36-58)41-29-30-59-51(35-41)47-13-12-14-50(56)54(47)57/h4,12-30,32-35H,1,5-11,31H2,2-3H3/b43-32+
InChIKeyVIWLSTBYPACXAC-WUGRJRDASA-N
XLogP15.76
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile with MolForge

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Related Compounds

3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole
CID 158094792
6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile
CID 160796361
4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine
CID 153309694
5-[4,5-Bis(4-hexoxy-2-methylphenyl)thiophen-2-yl]-2-methylpyridine
CID 117624270
2-Phenyl-5-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyridine
CID 130379258
3-(4-Butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile
CID 145351615
Ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine
CID 145351634
5-(6-But-2-ynoxynaphthalen-2-yl)-5-[5-[2-[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]propan-2-yl]thiophen-2-yl]indeno[1,2-b]pyridine
CID 153299336
5-[9-(6-But-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine
CID 153299376
5-(6-But-2-ynoxynaphthalen-2-yl)-5-[5-[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]oxythiophen-2-yl]indeno[1,2-b]pyridine
CID 153299436
5-(6-But-2-ynoxynaphthalen-2-yl)-5-[5-[[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]indeno[1,2-b]pyridine
CID 153299518
17-(6-But-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 153299524

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile (CID 153309693) is (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile is C=CCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(/C=C(\C#N)c6ccnc(-c7cccc(F)c7F)c6)cc5)ccc3-4)s2)cc1.
What is the InChIKey of (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile?
The InChIKey is VIWLSTBYPACXAC-WUGRJRDASA-N. The full InChI is InChI=1S/C55H48F2N2OS/c1-4-5-6-7-8-9-10-11-31-60-44-23-19-39(20-24-44)52-27-28-53(61-52)42-22-26-46-45-25-21-40(33-48(45)55(2,3)49(46)34-42)38-17-15-37(16-18-38)32-43(36-58)41-29-30-59-51(35-41)47-13-12-14-50(56)54(47)57/h4,12-30,32-35H,1,5-11,31H2,2-3H3/b43-32+.
What are the key properties of (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile?
(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile has a molecular weight of 823.06 g/mol, XLogP of 15.76, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 153309693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).