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

C73H51N3OS2 — CID 139256064

IUPAC5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-n3c4ccc(-c5ccc(/C=C/c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)cc4c4cc(-c5ccc(/C=C/c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)ccc43)s2)s1
InChIInChI=1S/C73H51N3OS2/c77-51-66-43-46-71(78-66)72-47-48-73(79-72)76-69-44-37-58(56-33-25-52(26-34-56)21-23-54-29-39-64(40-30-54)74(60-13-5-1-6-14-60)61-15-7-2-8-16-61)49-67(69)68-50-59(38-45-70(68)76)57-35-27-53(28-36-57)22-24-55-31-41-65(42-32-55)75(62-17-9-3-10-18-62)63-19-11-4-12-20-63/h1-51H/b23-21+,24-22+
InChIKeyYKYWORWNUPCVGF-MBALSZOMSA-N
MW1050.37 g/mol
LogP21.00
Rot. Bonds15

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

5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 139256064) has the molecular formula C73H51N3OS2 and a molecular weight of 1050.37 g/mol. Its IUPAC name is 5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID139256064
Molecular FormulaC73H51N3OS2
Molecular Weight1050.37 g/mol
Exact Mass1049.35
IUPAC Name5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-n3c4ccc(-c5ccc(/C=C/c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)cc4c4cc(-c5ccc(/C=C/c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)ccc43)s2)s1
InChIInChI=1S/C73H51N3OS2/c77-51-66-43-46-71(78-66)72-47-48-73(79-72)76-69-44-37-58(56-33-25-52(26-34-56)21-23-54-29-39-64(40-30-54)74(60-13-5-1-6-14-60)61-15-7-2-8-16-61)49-67(69)68-50-59(38-45-70(68)76)57-35-27-53(28-36-57)22-24-55-31-41-65(42-32-55)75(62-17-9-3-10-18-62)63-19-11-4-12-20-63/h1-51H/b23-21+,24-22+
InChIKeyYKYWORWNUPCVGF-MBALSZOMSA-N
XLogP21.00
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.37
LogP ≤ 521.00
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 139256064) is 5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc(-n3c4ccc(-c5ccc(/C=C/c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)cc4c4cc(-c5ccc(/C=C/c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)ccc43)s2)s1.
What is the InChIKey of 5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is YKYWORWNUPCVGF-MBALSZOMSA-N. The full InChI is InChI=1S/C73H51N3OS2/c77-51-66-43-46-71(78-66)72-47-48-73(79-72)76-69-44-37-58(56-33-25-52(26-34-56)21-23-54-29-39-64(40-30-54)74(60-13-5-1-6-14-60)61-15-7-2-8-16-61)49-67(69)68-50-59(38-45-70(68)76)57-35-27-53(28-36-57)22-24-55-31-41-65(42-32-55)75(62-17-9-3-10-18-62)63-19-11-4-12-20-63/h1-51H/b23-21+,24-22+.
What are the key properties of 5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 1050.37 g/mol, XLogP of 21.00, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 139256064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).