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

C57H39N3OS2 — CID 139256063

IUPAC5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-n3c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc43)s2)s1
InChIInChI=1S/C57H39N3OS2/c61-39-50-31-34-55(62-50)56-35-36-57(63-56)60-53-32-25-42(40-21-27-48(28-22-40)58(44-13-5-1-6-14-44)45-15-7-2-8-16-45)37-51(53)52-38-43(26-33-54(52)60)41-23-29-49(30-24-41)59(46-17-9-3-10-18-46)47-19-11-4-12-20-47/h1-39H
InChIKeyHJFKJHITQMHBJP-UHFFFAOYSA-N
MW846.09 g/mol
LogP16.66
Rot. Bonds11

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

5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 139256063) has the molecular formula C57H39N3OS2 and a molecular weight of 846.09 g/mol. Its IUPAC name is 5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID139256063
Molecular FormulaC57H39N3OS2
Molecular Weight846.09 g/mol
Exact Mass845.25
IUPAC Name5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-n3c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc43)s2)s1
InChIInChI=1S/C57H39N3OS2/c61-39-50-31-34-55(62-50)56-35-36-57(63-56)60-53-32-25-42(40-21-27-48(28-22-40)58(44-13-5-1-6-14-44)45-15-7-2-8-16-45)37-51(53)52-38-43(26-33-54(52)60)41-23-29-49(30-24-41)59(46-17-9-3-10-18-46)47-19-11-4-12-20-47/h1-39H
InChIKeyHJFKJHITQMHBJP-UHFFFAOYSA-N
XLogP16.66
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.09
LogP ≤ 516.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 139256063) is 5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc(-n3c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc43)s2)s1.
What is the InChIKey of 5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is HJFKJHITQMHBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3OS2/c61-39-50-31-34-55(62-50)56-35-36-57(63-56)60-53-32-25-42(40-21-27-48(28-22-40)58(44-13-5-1-6-14-44)45-15-7-2-8-16-45)37-51(53)52-38-43(26-33-54(52)60)41-23-29-49(30-24-41)59(46-17-9-3-10-18-46)47-19-11-4-12-20-47/h1-39H.
What are the key properties of 5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-[3,6-bis[4-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 846.09 g/mol, XLogP of 16.66, 11 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-(N-phenylanilino)phenyl]carbazol-9-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 139256063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).