4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline

C51H42N2S2 — CID 132501286

IUPAC4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline
SMILESCc1sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1C1=C(c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2C)CCC1
InChIInChI=1S/C51H42N2S2/c1-36-48(34-50(54-36)38-26-30-44(31-27-38)52(40-16-7-3-8-17-40)41-18-9-4-10-19-41)46-24-15-25-47(46)49-35-51(55-37(49)2)39-28-32-45(33-29-39)53(42-20-11-5-12-21-42)43-22-13-6-14-23-43/h3-14,16-23,26-35H,15,24-25H2,1-2H3
InChIKeyBKXOGNFPVJUIBU-UHFFFAOYSA-N
MW747.05 g/mol
LogP15.79
Rot. Bonds10

About 4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline

4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline (PubChem CID 132501286) has the molecular formula C51H42N2S2 and a molecular weight of 747.05 g/mol. Its IUPAC name is 4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline
PubChem CID132501286
Molecular FormulaC51H42N2S2
Molecular Weight747.05 g/mol
Exact Mass746.28
IUPAC Name4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline
SMILESCc1sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1C1=C(c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2C)CCC1
InChIInChI=1S/C51H42N2S2/c1-36-48(34-50(54-36)38-26-30-44(31-27-38)52(40-16-7-3-8-17-40)41-18-9-4-10-19-41)46-24-15-25-47(46)49-35-51(55-37(49)2)39-28-32-45(33-29-39)53(42-20-11-5-12-21-42)43-22-13-6-14-23-43/h3-14,16-23,26-35H,15,24-25H2,1-2H3
InChIKeyBKXOGNFPVJUIBU-UHFFFAOYSA-N
XLogP15.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.05
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline
CID 102252305
4-[4-[2-[5-[4-(diethylamino)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-diethylaniline
CID 101390044
4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 101457856
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
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
3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene
CID 163732404
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,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
2-methyl-3-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenta-1,3-dien-1-yl]-5-phenylthiophene
CID 59420001
[4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone
CID 170585384
5-(4-bromophenyl)-2-methyl-3-phenylthiophene
CID 156768567
4-(1-benzothiophen-2-yl)-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
CID 58636103

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline (CID 132501286) is 4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline is Cc1sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1C1=C(c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2C)CCC1.
What is the InChIKey of 4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline?
The InChIKey is BKXOGNFPVJUIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N2S2/c1-36-48(34-50(54-36)38-26-30-44(31-27-38)52(40-16-7-3-8-17-40)41-18-9-4-10-19-41)46-24-15-25-47(46)49-35-51(55-37(49)2)39-28-32-45(33-29-39)53(42-20-11-5-12-21-42)43-22-13-6-14-23-43/h3-14,16-23,26-35H,15,24-25H2,1-2H3.
What are the key properties of 4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline?
4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline has a molecular weight of 747.05 g/mol, XLogP of 15.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 132501286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).