5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde

C60H51N3OS2 — CID 139256019

IUPAC5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCCCCn1c2cc(-c3ccc(-c4ccc(C=O)s4)s3)ccc2c2ccc(N(c3ccccc3)c3ccc4c(c3)C(CC)(CC)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)cc21
InChIInChI=1S/C60H51N3OS2/c1-4-7-35-61-55-36-41(57-33-34-59(66-57)58-32-27-48(40-64)65-58)23-28-51(55)52-31-26-47(39-56(52)61)63(44-21-15-10-16-22-44)46-25-30-50-49-29-24-45(37-53(49)60(5-2,6-3)54(50)38-46)62(42-17-11-8-12-18-42)43-19-13-9-14-20-43/h8-34,36-40H,4-7,35H2,1-3H3
InChIKeyZEVHFEMJKRXFEQ-UHFFFAOYSA-N
MW894.22 g/mol
LogP17.89
Rot. Bonds14

About 5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde

5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 139256019) has the molecular formula C60H51N3OS2 and a molecular weight of 894.22 g/mol. Its IUPAC name is 5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID139256019
Molecular FormulaC60H51N3OS2
Molecular Weight894.22 g/mol
Exact Mass893.35
IUPAC Name5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCCCCn1c2cc(-c3ccc(-c4ccc(C=O)s4)s3)ccc2c2ccc(N(c3ccccc3)c3ccc4c(c3)C(CC)(CC)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)cc21
InChIInChI=1S/C60H51N3OS2/c1-4-7-35-61-55-36-41(57-33-34-59(66-57)58-32-27-48(40-64)65-58)23-28-51(55)52-31-26-47(39-56(52)61)63(44-21-15-10-16-22-44)46-25-30-50-49-29-24-45(37-53(49)60(5-2,6-3)54(50)38-46)62(42-17-11-8-12-18-42)43-19-13-9-14-20-43/h8-34,36-40H,4-7,35H2,1-3H3
InChIKeyZEVHFEMJKRXFEQ-UHFFFAOYSA-N
XLogP17.89
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.22
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-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-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 139256019) is 5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde is CCCCn1c2cc(-c3ccc(-c4ccc(C=O)s4)s3)ccc2c2ccc(N(c3ccccc3)c3ccc4c(c3)C(CC)(CC)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)cc21.
What is the InChIKey of 5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is ZEVHFEMJKRXFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51N3OS2/c1-4-7-35-61-55-36-41(57-33-34-59(66-57)58-32-27-48(40-64)65-58)23-28-51(55)52-31-26-47(39-56(52)61)63(44-21-15-10-16-22-44)46-25-30-50-49-29-24-45(37-53(49)60(5-2,6-3)54(50)38-46)62(42-17-11-8-12-18-42)43-19-13-9-14-20-43/h8-34,36-40H,4-7,35H2,1-3H3.
What are the key properties of 5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 894.22 g/mol, XLogP of 17.89, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 139256019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).