N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline

C42H36N2O2 — CID 18996688

IUPACN-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
SMILESCOc1ccc(N(c2ccc(C)cc2)c2ccc(C#Cc3ccc(N(c4ccc(C)cc4)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H36N2O2/c1-31-5-15-35(16-6-31)43(39-23-27-41(45-3)28-24-39)37-19-11-33(12-20-37)9-10-34-13-21-38(22-14-34)44(36-17-7-32(2)8-18-36)40-25-29-42(46-4)30-26-40/h5-8,11-30H,1-4H3
InChIKeyAGRVMWWZRSRLQX-UHFFFAOYSA-N
MW600.76 g/mol
LogP10.66
Rot. Bonds8

About N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline

N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline (PubChem CID 18996688) has the molecular formula C42H36N2O2 and a molecular weight of 600.76 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
PubChem CID18996688
Molecular FormulaC42H36N2O2
Molecular Weight600.76 g/mol
Exact Mass600.28
IUPAC NameN-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
SMILESCOc1ccc(N(c2ccc(C)cc2)c2ccc(C#Cc3ccc(N(c4ccc(C)cc4)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H36N2O2/c1-31-5-15-35(16-6-31)43(39-23-27-41(45-3)28-24-39)37-19-11-33(12-20-37)9-10-34-13-21-38(22-14-34)44(36-17-7-32(2)8-18-36)40-25-29-42(46-4)30-26-40/h5-8,11-30H,1-4H3
InChIKeyAGRVMWWZRSRLQX-UHFFFAOYSA-N
XLogP10.66
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418
4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol
CID 102296106
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline
CID 102430316
methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate
CID 58098240
N-[4-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-bis[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 161292893
1-(4-methoxyphenyl)-1-(4-methylphenyl)hydrazine
CID 66898674
3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline
CID 18996817
(Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid
CID 87646415
N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide
CID 156781325

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline?
The IUPAC name of N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline (CID 18996688) is N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline?
The canonical SMILES for N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline is COc1ccc(N(c2ccc(C)cc2)c2ccc(C#Cc3ccc(N(c4ccc(C)cc4)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline?
The InChIKey is AGRVMWWZRSRLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O2/c1-31-5-15-35(16-6-31)43(39-23-27-41(45-3)28-24-39)37-19-11-33(12-20-37)9-10-34-13-21-38(22-14-34)44(36-17-7-32(2)8-18-36)40-25-29-42(46-4)30-26-40/h5-8,11-30H,1-4H3.
What are the key properties of N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline?
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline has a molecular weight of 600.76 g/mol, XLogP of 10.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline is sourced from PubChem (CID 18996688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).