5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde

C79H55N3OS2 — CID 139256065

IUPAC5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3ccc(-n4c5ccc(-c6ccc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc5c5cc(-c6ccc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)ccc54)cc3)s2)s1
InChIInChI=1S/C79H55N3OS2/c83-55-72-47-50-78(84-72)79-52-51-77(85-79)62-37-45-71(46-38-62)82-75-48-39-63(60-33-25-56(26-34-60)21-23-58-29-41-69(42-30-58)80(65-13-5-1-6-14-65)66-15-7-2-8-16-66)53-73(75)74-54-64(40-49-76(74)82)61-35-27-57(28-36-61)22-24-59-31-43-70(44-32-59)81(67-17-9-3-10-18-67)68-19-11-4-12-20-68/h1-55H/b23-21+,24-22+
InChIKeyMGRWIGNAGRBSCS-MBALSZOMSA-N
MW1126.46 g/mol
LogP22.67
Rot. Bonds16

About 5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde

5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 139256065) has the molecular formula C79H55N3OS2 and a molecular weight of 1126.46 g/mol. Its IUPAC name is 5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID139256065
Molecular FormulaC79H55N3OS2
Molecular Weight1126.46 g/mol
Exact Mass1125.38
IUPAC Name5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3ccc(-n4c5ccc(-c6ccc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc5c5cc(-c6ccc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)ccc54)cc3)s2)s1
InChIInChI=1S/C79H55N3OS2/c83-55-72-47-50-78(84-72)79-52-51-77(85-79)62-37-45-71(46-38-62)82-75-48-39-63(60-33-25-56(26-34-60)21-23-58-29-41-69(42-30-58)80(65-13-5-1-6-14-65)66-15-7-2-8-16-66)53-73(75)74-54-64(40-49-76(74)82)61-35-27-57(28-36-61)22-24-59-31-43-70(44-32-59)81(67-17-9-3-10-18-67)68-19-11-4-12-20-68/h1-55H/b23-21+,24-22+
InChIKeyMGRWIGNAGRBSCS-MBALSZOMSA-N
XLogP22.67
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.46
LogP ≤ 522.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 139256065) is 5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc(-c3ccc(-n4c5ccc(-c6ccc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc5c5cc(-c6ccc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)ccc54)cc3)s2)s1.
What is the InChIKey of 5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is MGRWIGNAGRBSCS-MBALSZOMSA-N. The full InChI is InChI=1S/C79H55N3OS2/c83-55-72-47-50-78(84-72)79-52-51-77(85-79)62-37-45-71(46-38-62)82-75-48-39-63(60-33-25-56(26-34-60)21-23-58-29-41-69(42-30-58)80(65-13-5-1-6-14-65)66-15-7-2-8-16-66)53-73(75)74-54-64(40-49-76(74)82)61-35-27-57(28-36-61)22-24-59-31-43-70(44-32-59)81(67-17-9-3-10-18-67)68-19-11-4-12-20-68/h1-55H/b23-21+,24-22+.
What are the key properties of 5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 1126.46 g/mol, XLogP of 22.67, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]phenyl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 139256065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).