ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate

C35H29NO2S2 — CID 154825125

IUPACethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C(c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)CC1
InChIInChI=1S/C35H29NO2S2/c1-2-38-35(37)27-15-13-25(14-16-27)31-21-23-33(39-31)34-24-22-32(40-34)26-17-19-30(20-18-26)36(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-13,15,17-24H,2,14,16H2,1H3
InChIKeyCNQMADUKLRDNPT-UHFFFAOYSA-N
MW559.76 g/mol
LogP10.28
Rot. Bonds8

About ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate

ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 154825125) has the molecular formula C35H29NO2S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate
PubChem CID154825125
Molecular FormulaC35H29NO2S2
Molecular Weight559.76 g/mol
Exact Mass559.16
IUPAC Nameethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C(c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)CC1
InChIInChI=1S/C35H29NO2S2/c1-2-38-35(37)27-15-13-25(14-16-27)31-21-23-33(39-31)34-24-22-32(40-34)26-17-19-30(20-18-26)36(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-13,15,17-24H,2,14,16H2,1H3
InChIKeyCNQMADUKLRDNPT-UHFFFAOYSA-N
XLogP10.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
4-methyl-N-[4-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-N-[4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 88567826
4-methyl-N-[4-[4-(4-methyl-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline;4-phenyl-N-[4-[4-(4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline;N-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]aniline
CID 161438714
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 164820260
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-[4-(5-phenylthiophen-2-yl)-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 159275595
N-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]aniline
CID 59650430
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
4-methyl-N-[4-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513254
4-N-[4-(5-methylthiophen-2-yl)phenyl]-4-N-[4-[4-[4-(5-methylthiophen-2-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59469925
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 138636998
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate
CID 102149888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate (CID 154825125) is ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC=C(c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)CC1.
What is the InChIKey of ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is CNQMADUKLRDNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO2S2/c1-2-38-35(37)27-15-13-25(14-16-27)31-21-23-33(39-31)34-24-22-32(40-34)26-17-19-30(20-18-26)36(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-13,15,17-24H,2,14,16H2,1H3.
What are the key properties of ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate?
ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 559.76 g/mol, XLogP of 10.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 154825125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).