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

C42H27N3O2S2 — CID 122218801

IUPAC(E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccc(N(c6ccccc6)c6ccccc6)cc54)cc3)s2)s1)C(=O)O
InChIInChI=1S/C42H27N3O2S2/c43-27-29(42(46)47)25-34-20-22-40(48-34)41-24-23-39(49-41)28-15-17-32(18-16-28)45-37-14-8-7-13-35(37)36-21-19-33(26-38(36)45)44(30-9-3-1-4-10-30)31-11-5-2-6-12-31/h1-26H,(H,46,47)/b29-25+
InChIKeyWHTZNFZXJMILDN-XLVZBRSZSA-N
MW669.83 g/mol
LogP11.70
Rot. Bonds8

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

(E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 122218801) has the molecular formula C42H27N3O2S2 and a molecular weight of 669.83 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID122218801
Molecular FormulaC42H27N3O2S2
Molecular Weight669.83 g/mol
Exact Mass669.15
IUPAC Name(E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccc(N(c6ccccc6)c6ccccc6)cc54)cc3)s2)s1)C(=O)O
InChIInChI=1S/C42H27N3O2S2/c43-27-29(42(46)47)25-34-20-22-40(48-34)41-24-23-39(49-41)28-15-17-32(18-16-28)45-37-14-8-7-13-35(37)36-21-19-33(26-38(36)45)44(30-9-3-1-4-10-30)31-11-5-2-6-12-31/h1-26H,(H,46,47)/b29-25+
InChIKeyWHTZNFZXJMILDN-XLVZBRSZSA-N
XLogP11.70
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.83
LogP ≤ 511.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 122218800
(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
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
(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
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
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
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 122205063
9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine
CID 176642990

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccc(N(c6ccccc6)c6ccccc6)cc54)cc3)s2)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is WHTZNFZXJMILDN-XLVZBRSZSA-N. The full InChI is InChI=1S/C42H27N3O2S2/c43-27-29(42(46)47)25-34-20-22-40(48-34)41-24-23-39(49-41)28-15-17-32(18-16-28)45-37-14-8-7-13-35(37)36-21-19-33(26-38(36)45)44(30-9-3-1-4-10-30)31-11-5-2-6-12-31/h1-26H,(H,46,47)/b29-25+.
What are the key properties of (E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 669.83 g/mol, XLogP of 11.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 122218801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).