(E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid

C38H25N3O2S — CID 122218800

IUPAC(E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(-n3c4ccccc4c4ccc(N(c5ccccc5)c5ccccc5)cc43)cc2)s1)C(=O)O
InChIInChI=1S/C38H25N3O2S/c39-25-27(38(42)43)23-32-20-22-37(44-32)26-15-17-30(18-16-26)41-35-14-8-7-13-33(35)34-21-19-31(24-36(34)41)40(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-24H,(H,42,43)/b27-23+
InChIKeyZCHCUPCSXHFPAH-SLEBQGDGSA-N
MW587.70 g/mol
LogP9.97
Rot. Bonds7

About (E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 122218800) has the molecular formula C38H25N3O2S and a molecular weight of 587.70 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID122218800
Molecular FormulaC38H25N3O2S
Molecular Weight587.70 g/mol
Exact Mass587.17
IUPAC Name(E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(-n3c4ccccc4c4ccc(N(c5ccccc5)c5ccccc5)cc43)cc2)s1)C(=O)O
InChIInChI=1S/C38H25N3O2S/c39-25-27(38(42)43)23-32-20-22-37(44-32)26-15-17-30(18-16-26)41-35-14-8-7-13-33(35)34-21-19-31(24-36(34)41)40(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-24H,(H,42,43)/b27-23+
InChIKeyZCHCUPCSXHFPAH-SLEBQGDGSA-N
XLogP9.97
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 122218801
(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102038732
3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide
CID 123567436
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline
CID 71038551
3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 76609697
9-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 90351080
9-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 90351084
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-phenyl-N-(9-phenylcarbazol-2-yl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-2-amine
CID 164988539
9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine
CID 176642990
9-phenyl-N-(9-phenylcarbazol-2-yl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-2-amine
CID 138747235

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid (CID 122218800) is (E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc(-n3c4ccccc4c4ccc(N(c5ccccc5)c5ccccc5)cc43)cc2)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZCHCUPCSXHFPAH-SLEBQGDGSA-N. The full InChI is InChI=1S/C38H25N3O2S/c39-25-27(38(42)43)23-32-20-22-37(44-32)26-15-17-30(18-16-26)41-35-14-8-7-13-33(35)34-21-19-31(24-36(34)41)40(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-24H,(H,42,43)/b27-23+.
What are the key properties of (E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 587.70 g/mol, XLogP of 9.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 122218800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).