1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine

C58H50N4O2 — CID 59738736

IUPAC1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESCOc1ccc(N(c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(N(c5ccc(OC)cc5)c5cccc(C)c5)cc4)cc3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C58H50N4O2/c1-43-13-11-19-55(41-43)61(53-33-37-57(63-3)38-34-53)51-29-25-49(26-30-51)59(45-15-7-5-8-16-45)47-21-23-48(24-22-47)60(46-17-9-6-10-18-46)50-27-31-52(32-28-50)62(56-20-12-14-44(2)42-56)54-35-39-58(64-4)40-36-54/h5-42H,1-4H3
InChIKeyYDYVNKMUCMSGLP-UHFFFAOYSA-N
MW835.06 g/mol
LogP16.20
Rot. Bonds14

About 1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine

1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 59738736) has the molecular formula C58H50N4O2 and a molecular weight of 835.06 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID59738736
Molecular FormulaC58H50N4O2
Molecular Weight835.06 g/mol
Exact Mass834.39
IUPAC Name1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESCOc1ccc(N(c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(N(c5ccc(OC)cc5)c5cccc(C)c5)cc4)cc3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C58H50N4O2/c1-43-13-11-19-55(41-43)61(53-33-37-57(63-3)38-34-53)51-29-25-49(26-30-51)59(45-15-7-5-8-16-45)47-21-23-48(24-22-47)60(46-17-9-6-10-18-46)50-27-31-52(32-28-50)62(56-20-12-14-44(2)42-56)54-35-39-58(64-4)40-36-54/h5-42H,1-4H3
InChIKeyYDYVNKMUCMSGLP-UHFFFAOYSA-N
XLogP16.20
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.06
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-N,7-N-bis(4-methoxyphenyl)-5-N,7-N-bis(3-methylphenyl)azulene-5,7-diamine
CID 139606544
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
N-[4-[4-(N,3-dimethylanilino)phenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;N-[4-[4-(4-methoxy-N-methylanilino)phenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 160743025
1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(3-methylphenyl)-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 162104792
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;3-methoxy-N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline;N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-4-methyl-N-phenylaniline;hydrate
CID 161136163
N-(4-methoxyphenyl)-N-phenylnaphthalen-2-amine
CID 15905236
N-(4-methoxyphenyl)-N,3-dimethylaniline
CID 58090553
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
4-methyl-N,N-diphenylaniline;3-methyl-N-(3-methylphenyl)-N-(4-methylphenyl)aniline;N-methyl-N-phenylaniline;4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 160844016

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine (CID 59738736) is 1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine is COc1ccc(N(c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(N(c5ccc(OC)cc5)c5cccc(C)c5)cc4)cc3)cc2)c2cccc(C)c2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is YDYVNKMUCMSGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50N4O2/c1-43-13-11-19-55(41-43)61(53-33-37-57(63-3)38-34-53)51-29-25-49(26-30-51)59(45-15-7-5-8-16-45)47-21-23-48(24-22-47)60(46-17-9-6-10-18-46)50-27-31-52(32-28-50)62(56-20-12-14-44(2)42-56)54-35-39-58(64-4)40-36-54/h5-42H,1-4H3.
What are the key properties of 1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 835.06 g/mol, XLogP of 16.20, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 59738736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).