4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline

C48H42N2O4 — CID 102430316

IUPAC4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(C#CC(C#Cc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)=C(C)C)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H42N2O4/c1-35(2)38(13-7-36-9-15-39(16-10-36)49(41-19-27-45(51-3)28-20-41)42-21-29-46(52-4)30-22-42)14-8-37-11-17-40(18-12-37)50(43-23-31-47(53-5)32-24-43)44-25-33-48(54-6)34-26-44/h9-12,15-34H,1-6H3
InChIKeyWUNXJHRPKVJWHV-UHFFFAOYSA-N
MW710.87 g/mol
LogP11.40
Rot. Bonds10

About 4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline

4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 102430316) has the molecular formula C48H42N2O4 and a molecular weight of 710.87 g/mol. Its IUPAC name is 4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID102430316
Molecular FormulaC48H42N2O4
Molecular Weight710.87 g/mol
Exact Mass710.31
IUPAC Name4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(C#CC(C#Cc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)=C(C)C)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H42N2O4/c1-35(2)38(13-7-36-9-15-39(16-10-36)49(41-19-27-45(51-3)28-20-41)42-21-29-46(52-4)30-22-42)14-8-37-11-17-40(18-12-37)50(43-23-31-47(53-5)32-24-43)44-25-33-48(54-6)34-26-44/h9-12,15-34H,1-6H3
InChIKeyWUNXJHRPKVJWHV-UHFFFAOYSA-N
XLogP11.40
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid
CID 87646415
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
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-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
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
4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline
CID 101132610
3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline
CID 18996817
4-N,4-N-bis(4-methoxyphenyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 70476118
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
[4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
CID 102083327
(Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine
CID 121324132

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 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) is 4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(C#CC(C#Cc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)=C(C)C)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is WUNXJHRPKVJWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2O4/c1-35(2)38(13-7-36-9-15-39(16-10-36)49(41-19-27-45(51-3)28-20-41)42-21-29-46(52-4)30-22-42)14-8-37-11-17-40(18-12-37)50(43-23-31-47(53-5)32-24-43)44-25-33-48(54-6)34-26-44/h9-12,15-34H,1-6H3.
What are the key properties of 4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline?
4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 710.87 g/mol, XLogP of 11.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 102430316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).