4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline

C40H29NS — CID 89197983

IUPAC4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)cc2)cc1
InChIInChI=1S/C40H29NS/c1-26-6-16-32(17-7-26)41(33-18-8-27(2)9-19-33)34-20-12-28(13-21-34)37-24-25-38(42-37)35-22-14-31-11-10-29-4-3-5-30-15-23-36(35)40(31)39(29)30/h3-25H,1-2H3
InChIKeyFURNZYGJYBWSGD-UHFFFAOYSA-N
MW555.75 g/mol
LogP12.07
Rot. Bonds5

About 4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline

4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline (PubChem CID 89197983) has the molecular formula C40H29NS and a molecular weight of 555.75 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline.

Molecular Properties

Compound Name4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline
PubChem CID89197983
Molecular FormulaC40H29NS
Molecular Weight555.75 g/mol
Exact Mass555.20
IUPAC Name4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)cc2)cc1
InChIInChI=1S/C40H29NS/c1-26-6-16-32(17-7-26)41(33-18-8-27(2)9-19-33)34-20-12-28(13-21-34)37-24-25-38(42-37)35-22-14-31-11-10-29-4-3-5-30-15-23-36(35)40(31)39(29)30/h3-25H,1-2H3
InChIKeyFURNZYGJYBWSGD-UHFFFAOYSA-N
XLogP12.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.75
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513254
N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine
CID 59294877
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
2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 58734352
1,8-di(pyren-1-yl)pyrene
CID 58915622
4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]naphthalen-1-yl]phenyl]-N-phenylaniline
CID 169016081
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
N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 118516716
2,6-dimethyl-N,N-diphenyl-10-pyren-1-ylanthracen-9-amine
CID 59294905
N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine
CID 90168379

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline?
The IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline (CID 89197983) is 4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline.
What is the SMILES notation for 4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline?
The canonical SMILES for 4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)cc2)cc1.
What is the InChIKey of 4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline?
The InChIKey is FURNZYGJYBWSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NS/c1-26-6-16-32(17-7-26)41(33-18-8-27(2)9-19-33)34-20-12-28(13-21-34)37-24-25-38(42-37)35-22-14-31-11-10-29-4-3-5-30-15-23-36(35)40(31)39(29)30/h3-25H,1-2H3.
What are the key properties of 4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline?
4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline has a molecular weight of 555.75 g/mol, XLogP of 12.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline is sourced from PubChem (CID 89197983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).