N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline

C47H33FN2S — CID 90361007

IUPACN-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline
SMILESC=Cc1c(/C=C\CN(c2ccccc2)c2ccccc2F)sc2cc(/C=C/c3ccc4c5c3ccc3cccc(c35)n4-c3ccccc3)ccc12
InChIInChI=1S/C47H33FN2S/c1-2-37-39-27-23-32(31-45(39)51-44(37)21-12-30-49(35-14-5-3-6-15-35)41-19-10-9-18-40(41)48)22-24-33-26-29-43-47-38(33)28-25-34-13-11-20-42(46(34)47)50(43)36-16-7-4-8-17-36/h2-29,31H,1,30H2/b21-12-,24-22+
InChIKeyCFIRIVYCIKKMBW-SYNRIJJBSA-N
MW676.86 g/mol
LogP13.39
Rot. Bonds9

About N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline

N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline (PubChem CID 90361007) has the molecular formula C47H33FN2S and a molecular weight of 676.86 g/mol. Its IUPAC name is N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline.

Molecular Properties

Compound NameN-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline
PubChem CID90361007
Molecular FormulaC47H33FN2S
Molecular Weight676.86 g/mol
Exact Mass676.23
IUPAC NameN-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline
SMILESC=Cc1c(/C=C\CN(c2ccccc2)c2ccccc2F)sc2cc(/C=C/c3ccc4c5c3ccc3cccc(c35)n4-c3ccccc3)ccc12
InChIInChI=1S/C47H33FN2S/c1-2-37-39-27-23-32(31-45(39)51-44(37)21-12-30-49(35-14-5-3-6-15-35)41-19-10-9-18-40(41)48)22-24-33-26-29-43-47-38(33)28-25-34-13-11-20-42(46(34)47)50(43)36-16-7-4-8-17-36/h2-29,31H,1,30H2/b21-12-,24-22+
InChIKeyCFIRIVYCIKKMBW-SYNRIJJBSA-N
XLogP13.39
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline?
The IUPAC name of N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline (CID 90361007) is N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline.
What is the SMILES notation for N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline?
The canonical SMILES for N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline is C=Cc1c(/C=C\CN(c2ccccc2)c2ccccc2F)sc2cc(/C=C/c3ccc4c5c3ccc3cccc(c35)n4-c3ccccc3)ccc12.
What is the InChIKey of N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline?
The InChIKey is CFIRIVYCIKKMBW-SYNRIJJBSA-N. The full InChI is InChI=1S/C47H33FN2S/c1-2-37-39-27-23-32(31-45(39)51-44(37)21-12-30-49(35-14-5-3-6-15-35)41-19-10-9-18-40(41)48)22-24-33-26-29-43-47-38(33)28-25-34-13-11-20-42(46(34)47)50(43)36-16-7-4-8-17-36/h2-29,31H,1,30H2/b21-12-,24-22+.
What are the key properties of N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline?
N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline has a molecular weight of 676.86 g/mol, XLogP of 13.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-ethenyl-6-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]-1-benzothiophen-2-yl]prop-2-enyl]-2-fluoro-N-phenylaniline is sourced from PubChem (CID 90361007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).